diff --git a/.gitignore b/.gitignore index 9d6ecba02..6fffdaab5 100644 --- a/.gitignore +++ b/.gitignore @@ -238,4 +238,4 @@ Assemblies/*.dll /src/MSFINDER/MsfinderCommonStandard/Resources/InchikeyClassyfireDB-VS*.icd /src/MSFINDER/MsfinderCommonStandard/Resources/MINEs-StructureDB-vs*.msd /src/MSFINDER/MsfinderCommonStandard/Resources/MsfinderStructureDB-VS*.esd -/src/MSFINDER/MsfinderCommonStandard/Resources/MSMS-DBs-vs*.etm +/src/MSFINDER/MsfinderCommonStandard/Resources/MSMS-DBs-vs*.etm \ No newline at end of file diff --git a/MsdialWorkbench.sln b/MsdialWorkbench.sln index 2ff6cd72a..db7fafbd9 100644 --- a/MsdialWorkbench.sln +++ b/MsdialWorkbench.sln @@ -190,6 +190,10 @@ Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "docs", "docs", "{DC2AD876-6 THIRD-PARTY-LICENSE-README.md = THIRD-PARTY-LICENSE-README.md EndProjectSection EndProject +Project("{FAE04EC0-301F-11D3-BF4B-00C04F79EFBC}") = "CompMs.Common.Lipidomics.SourceGenerator", "src\Common\CompMs.Common.Lipidomics.SourceGenerator\CompMs.Common.Lipidomics.SourceGenerator.csproj", "{DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}" +EndProject +Project("{FAE04EC0-301F-11D3-BF4B-00C04F79EFBC}") = "CompMs.Common.Lipidomics.SourceGeneratorTests", "tests\Common\CompMs.Common.Lipidomics.SourceGeneratorTests\CompMs.Common.Lipidomics.SourceGeneratorTests.csproj", "{ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}" +EndProject Global GlobalSection(SolutionConfigurationPlatforms) = preSolution Debug vendor unsupported|Any CPU = Debug vendor unsupported|Any CPU @@ -1864,6 +1868,46 @@ Global {B1A4AFD3-ACF3-48B7-A55C-E37E082FEEBD}.Release|Any CPU.Build.0 = Release|Any CPU {B1A4AFD3-ACF3-48B7-A55C-E37E082FEEBD}.Release|x64.ActiveCfg = Release|Any CPU {B1A4AFD3-ACF3-48B7-A55C-E37E082FEEBD}.Release|x64.Build.0 = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug vendor unsupported|Any CPU.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug vendor unsupported|Any CPU.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug vendor unsupported|x64.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug vendor unsupported|x64.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug with args|Any CPU.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug with args|Any CPU.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug with args|x64.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug with args|x64.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug|Any CPU.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug|Any CPU.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug|x64.ActiveCfg = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Debug|x64.Build.0 = Debug|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release vendor unsupported|Any CPU.ActiveCfg = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release vendor unsupported|Any CPU.Build.0 = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release vendor unsupported|x64.ActiveCfg = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release vendor unsupported|x64.Build.0 = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release|Any CPU.ActiveCfg = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release|Any CPU.Build.0 = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release|x64.ActiveCfg = Release|Any CPU + {DF6C0B4E-9148-423A-A8A0-F17B034FEEFA}.Release|x64.Build.0 = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug vendor unsupported|Any CPU.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug vendor unsupported|Any CPU.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug vendor unsupported|x64.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug vendor unsupported|x64.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug with args|Any CPU.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug with args|Any CPU.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug with args|x64.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug with args|x64.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug|Any CPU.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug|Any CPU.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug|x64.ActiveCfg = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Debug|x64.Build.0 = Debug|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release vendor unsupported|Any CPU.ActiveCfg = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release vendor unsupported|Any CPU.Build.0 = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release vendor unsupported|x64.ActiveCfg = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release vendor unsupported|x64.Build.0 = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release|Any CPU.ActiveCfg = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release|Any CPU.Build.0 = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release|x64.ActiveCfg = Release|Any CPU + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46}.Release|x64.Build.0 = Release|Any CPU EndGlobalSection GlobalSection(SolutionProperties) = preSolution HideSolutionNode = FALSE @@ -1888,6 +1932,7 @@ Global {D8B8B716-2710-41F3-9C0F-A6709420C96F} = {B1471530-7779-4A57-9664-1E3A06F1A449} {AF6A5BEF-8D19-4846-BC82-03782B53C092} = {765ED28C-F085-4C96-8E81-683BBAE67B01} {B1A4AFD3-ACF3-48B7-A55C-E37E082FEEBD} = {26C4466E-49D5-404B-8777-8A92DDBBC35D} + {ACFCA3C6-FE86-4AE0-A890-D3C01E206A46} = {765ED28C-F085-4C96-8E81-683BBAE67B01} EndGlobalSection GlobalSection(ExtensibilityGlobals) = postSolution SolutionGuid = {A1654BE4-26EA-48AA-841E-6C2E3DEBDCCF} diff --git a/src/Common/CommonStandard/Lipidomics/ADGGALipidParser.cs b/src/Common/CommonStandard/Lipidomics/ADGGALipidParser.cs new file mode 100644 index 000000000..908fb5bbd --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/ADGGALipidParser.cs @@ -0,0 +1,56 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class ADGGALipidParser : ILipidParser + { + public string Target { get; } = "ADGGA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); + public static readonly string Pattern = $"^ADGGA\\s*(\\(O-)?(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})"; + + private static readonly TotalChainParser chainsParserSub = TotalChainParser.BuildParser(2); + public static readonly string PatternSub = $"^ADGGA\\s*\\(O-(?{AcylChainsPattern})\\)?(?{chainsParserSub.Pattern})*?$"; + private static readonly Regex patternSub = new Regex(PatternSub, RegexOptions.Compiled); + + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 13, + MassDiffDictionary.OxygenMass * 9, + }.Sum(); + + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); //need consider + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.ADGGA, Skelton + chains.Mass, chains); + } + else + { + var matchSub = patternSub.Match(lipidStr); + if (matchSub.Success) + { + matchSub = patternSub.Match(lipidStr.Replace("_","/")); + var groupSub = matchSub.Groups; + if (groupSub["sn1sn2"].Value != "") + { + var chains = chainsParser.Parse(groupSub["OAcyl"].Value + "/" + groupSub["sn1sn2"].Value); + return new Lipid(LbmClass.ADGGA, Skelton + chains.Mass, chains); + } + } + } + return null; + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/AHexCerLipidParser.cs b/src/Common/CommonStandard/Lipidomics/AHexCerLipidParser.cs new file mode 100644 index 000000000..f3509e8f7 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/AHexCerLipidParser.cs @@ -0,0 +1,115 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class AHexCerLipidParser : ILipidParser + { + public string Target { get; } = "AHexCer"; + + private static readonly AHexCerChainParser chainsParser = new AHexCerChainParser(); + public static readonly string AHexCerPattern = $"^AHexCer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex AHexCerpattern = new Regex(AHexCerPattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 5, + }.Sum(); + + + public ILipid Parse(string lipidStr) + { + var match = AHexCerpattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (group["MolecularSpeciesLevel"].Success) + { + return new Lipid(LbmClass.AHexCer, Skelton + MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass + chains.Mass, chains); + } + return new Lipid(LbmClass.AHexCer, Skelton + chains.Mass, chains); + } + return null; + } + } + public class AHexCerChainParser : TotalChainParser + { + private static readonly string CarbonPattern = @"(?\d+)"; + private static readonly string DoubleBondPattern = @"(?\d+)"; + private static readonly string OxidizedPattern = @";(?O(?\d+)?)"; + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly string OAcylPattern = $"\\(O-(?{CarbonPattern}:{DoubleBondPattern})\\)"; + + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + public bool HasSphingosine { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private readonly bool hasSphingosine; + + public AHexCerChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)"; + var molecularSpeciesLevelPattern = + $"(?{OAcylPattern}(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)?)"; + var positionLevelPattern = + $"(?{OAcylPattern}(?{SphingoChainParser.Pattern})/({AcylChainsPattern}))"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + else + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + } + return null; + } + private new PositionLevelChains ParsePositionLevelChains(GroupCollection groups) + { + var OAcyl = groups["OChain"].Captures.Cast(); + var Sph = SphingoParser.Parse(groups["Sph"].Value); + var CerAcyl = AcylParser.Parse(groups["CerAcyl"].Value); + var chains = OAcyl + .Select(c => AcylParser.Parse(c.Value)) + .ToList(); + chains.Add(Sph); + if (CerAcyl != null) + { + chains.Add(CerAcyl); + } + return new PositionLevelChains(chains.ToArray()); + } + + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/ASHexCerLipidParser.cs b/src/Common/CommonStandard/Lipidomics/ASHexCerLipidParser.cs new file mode 100644 index 000000000..9a5b82157 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/ASHexCerLipidParser.cs @@ -0,0 +1,116 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class ASHexCerLipidParser : ILipidParser + { + public string Target { get; } = "ASHexCer"; + + private static readonly ASHexCerChainParser chainsParser = new ASHexCerChainParser(); + public static readonly string ASHexCerPattern = $"^ASHexCer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex ASHexCerpattern = new Regex(ASHexCerPattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + + public ILipid Parse(string lipidStr) + { + var match = ASHexCerpattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (group["MolecularSpeciesLevel"].Success) + { + return new Lipid(LbmClass.ASHexCer, Skelton + MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass + chains.Mass, chains); + } + return new Lipid(LbmClass.ASHexCer, Skelton + chains.Mass, chains); + } + return null; + } + } + public class ASHexCerChainParser : TotalChainParser + { + private static readonly string CarbonPattern = @"(?\d+)"; + private static readonly string DoubleBondPattern = @"(?\d+)"; + private static readonly string OxidizedPattern = @";(?O(?\d+)?)"; + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly string OAcylPattern = $"\\(O-(?{AcylChainParser.Pattern})\\)"; + + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + public bool HasSphingosine { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private readonly bool hasSphingosine; + + public ASHexCerChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)"; + var molecularSpeciesLevelPattern = + $"(?{OAcylPattern}(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)?)"; + var positionLevelPattern = + $"(?{OAcylPattern}(?{SphingoChainParser.Pattern})/({AcylChainsPattern}))"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + else + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + } + return null; + } + private new PositionLevelChains ParsePositionLevelChains(GroupCollection groups) + { + var OAcyl = groups["OChain"].Captures.Cast(); + var Sph = SphingoParser.Parse(groups["Sph"].Value); + var CerAcyl = AcylParser.Parse(groups["CerAcyl"].Value); + var chains = OAcyl + .Select(c => AcylParser.Parse(c.Value)) + .ToList(); + chains.Add(Sph); + if (CerAcyl != null) + { + chains.Add(CerAcyl); + } + return new PositionLevelChains(chains.ToArray()); + } + + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/AsmLipidParser.cs b/src/Common/CommonStandard/Lipidomics/AsmLipidParser.cs new file mode 100644 index 000000000..2572eed47 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/AsmLipidParser.cs @@ -0,0 +1,127 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Linq.Expressions; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class ASMLipidParser : ILipidParser + { + public string Target { get; } = "SM"; + + private static readonly ASMChainParser chainsParser = new ASMChainParser(); + public static readonly string AsmPattern = $"^SM\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex asmPattern = new Regex(AsmPattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] +{ + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + private static readonly double SkeltonTotal = new[] +{ + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 13, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + private static readonly double SkeltonMsl = new[] +{ + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + public ILipid Parse(string lipidStr) + { + var match = asmPattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains is TotalChain) + { + return new Lipid(LbmClass.ASM, SkeltonTotal + chains.Mass, chains); + } + else if (chains is MolecularSpeciesLevelChains) + { + return new Lipid(LbmClass.ASM, SkeltonMsl + chains.Mass, chains); + } + else if (chains is PositionLevelChains) + { + return new Lipid(LbmClass.ASM, Skelton + chains.Mass, chains); + } + } + return null; + } + } + public class ASMChainParser : TotalChainParser + { + + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + public int ChainCount { get; } + public int Capacity { get; } + public bool HasSphingosine { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private static readonly bool hasSphingosine = true; + + + public ASMChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?({AcylChainsPattern}))"; + var molecularSpeciesLevelPattern = $"(?(?{SphingoChainParser.Pattern})\\(FA ({AcylChainsPattern})\\))"; + var positionLevelPattern = $"(?(?{SphingoChainParser.Pattern})\\(FA ({AcylChainsPattern})\\)/({AcylChainsPattern}))"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["MolecularSpeciesLevel"].Success) + { + var sm = groups["sm"].Captures.Cast().ToArray(); + var acyl = groups["Chain"].Captures.Cast().ToArray(); + var parsedChain = new List(); + parsedChain.Add(SphingoParser.Parse(sm[0].Value)); + parsedChain.Add(AcylParser.Parse(acyl[0].Value)); + var chains = new MolecularSpeciesLevelChains(parsedChain.ToArray()); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/CLLipidParser.cs b/src/Common/CommonStandard/Lipidomics/CLLipidParser.cs index 56e54925e..0674d357b 100644 --- a/src/Common/CommonStandard/Lipidomics/CLLipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/CLLipidParser.cs @@ -14,9 +14,10 @@ public class CLLipidParser : ILipidParser private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly TotalChainParser chainsParserSub = TotalChainParser.BuildParser(2); - public static readonly string PatternSub = $"^CL\\s*(?{chainsParserSub.Pattern})[/_]*?(?{chainsParserSub.Pattern})*?$"; + public static readonly string PatternSub = $"^CL\\s*(?{chainsParserSub.Pattern})/?(?{chainsParserSub.Pattern})*?$"; private static readonly Regex patternSub = new Regex(PatternSub, RegexOptions.Compiled); - public static readonly string PatternSub2 = $"^CL\\s*(?{chainsParserSub.Pattern})$"; + private static readonly TotalChainParser chainsParserSub2 = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string PatternSub2 = $"^CL\\s*(?{chainsParserSub.Pattern})*?$"; private static readonly Regex patternSub2 = new Regex(PatternSub2, RegexOptions.Compiled); @@ -31,7 +32,7 @@ public class CLLipidParser : ILipidParser private static readonly double SkeltonSub = new[] { MassDiffDictionary.CarbonMass * 9, - MassDiffDictionary.HydrogenMass * 14, + MassDiffDictionary.HydrogenMass * 16, MassDiffDictionary.OxygenMass * 15, MassDiffDictionary.PhosphorusMass *2, }.Sum(); @@ -53,18 +54,18 @@ public ILipid Parse(string lipidStr) var groupSub = matchSub.Groups; if (groupSub["sn3sn4"].Value != "") { - var chains = chainsParser.Parse(groupSub["sn1sn2"].Value + "_" + groupSub["sn3sn4"].Value); + match = pattern.Match(lipidStr.Replace("_", "/")); + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); return new Lipid(LbmClass.CL, Skelton + chains.Mass, chains); } - //else - //{ - // var carbon = int.Parse(groupSub["carbon"].Captures[0].Value) + int.Parse(groupSub["carbon"].Captures[1].Value); - // var db = int.Parse(groupSub["db"].Captures[0].Value) + int.Parse(groupSub["db"].Captures[1].Value); - // var ox = !groupSub["ox"].Success ? 0 : !groupSub["oxnum"].Success ? 1 : int.Parse(groupSub["oxnum"].Value); - // var chains = chainsParser.Parse("CL " + carbon + ":" + db + ";" + ox); - // return new Lipid(LbmClass.CL, Skelton + chains.Mass, chains); - - //} + else if (groupSub["sn1sn2"].Value != "") + { + var matchSub2 = patternSub2.Match(lipidStr); + var groupSub2 = matchSub2.Groups; + var chains = chainsParserSub.Parse(groupSub2["sn"].Value); + return new Lipid(LbmClass.CL, SkeltonSub + chains.Mass, chains); + } } } return null; diff --git a/src/Common/CommonStandard/Lipidomics/CerEbdsLipidParser.cs b/src/Common/CommonStandard/Lipidomics/CerEbdsLipidParser.cs new file mode 100644 index 000000000..0ef513fd3 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/CerEbdsLipidParser.cs @@ -0,0 +1,107 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class CerEbdsLipidParser : ILipidParser + { + public string Target { get; } = "Cer"; + + private static readonly CerEbdsChainParser chainsParser = new CerEbdsChainParser(); + public static readonly string CerEbdsPattern = $"^Cer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex CerEbdspattern = new Regex(CerEbdsPattern, RegexOptions.Compiled); + + public ILipid Parse(string lipidStr) + { + var match = CerEbdspattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains is TotalChain) + { + return new Lipid(LbmClass.Cer_EBDS, chains.Mass - MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass, chains); + } + else if (chains is MolecularSpeciesLevelChains) + { + + return new Lipid(LbmClass.Cer_EBDS, chains.Mass + MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass * 2, chains); + } + else if (chains is PositionLevelChains) + { + var balance = - MassDiffDictionary.HydrogenMass; + if (group["OAcyl"].Value == null || group["OAcyl"].Value == "") { balance = 0.0; } + return new Lipid(LbmClass.Cer_EBDS, chains.Mass + balance, chains); + } + } + return null; + } + } + public class CerEbdsChainParser : TotalChainParser + { + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public bool HasSphingosine { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private static readonly bool hasSphingosine = true; + + + public CerEbdsChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?({AcylChainsPattern}))"; + var molecularSpeciesLevelPattern = $"(?(?{SphingoChainParser.Pattern})(?\\(FA ({AcylChainsPattern})\\)))"; + var positionLevelPattern = $"(?(?(?{SphingoChainParser.Pattern})/({AcylChainsPattern}))(?\\(FA ({AcylChainsPattern})\\))?)"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["MolecularSpeciesLevel"].Success) + { + var Cer = groups["Cer"].Captures.Cast().ToArray(); + var acyl = groups["Chain"].Captures.Cast().ToArray(); + var parsedChain = new List(); + parsedChain.Add(SphingoParser.Parse(Cer[0].Value)); + parsedChain.Add(AcylParser.Parse(acyl[0].Value)); + var chains = new MolecularSpeciesLevelChains(parsedChain.ToArray()); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + + + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/CerEosLipidParser.cs b/src/Common/CommonStandard/Lipidomics/CerEosLipidParser.cs new file mode 100644 index 000000000..33d389dab --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/CerEosLipidParser.cs @@ -0,0 +1,110 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class CerEosLipidParser : ILipidParser + { + public string Target { get; } = "Cer"; + + private static readonly CerEosChainParser chainsParser = new CerEosChainParser(); + public static readonly string CerEosPattern = $"^Cer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex CerEospattern = new Regex(CerEosPattern, RegexOptions.Compiled); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public ILipid Parse(string lipidStr) + { + var match = CerEospattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains is TotalChain) + { + var LipidClass = chains.DoubleBondCount == 0 ? LbmClass.Cer_EODS : LbmClass.Cer_EOS; + return new Lipid(LipidClass, chains.Mass - MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass, chains); + } + else if (chains is MolecularSpeciesLevelChains) + { + var Cer = SphingoParser.Parse(group["Cer"].Value); + var LipidClass = Cer.DoubleBondCount == 0 ? LbmClass.Cer_EODS : LbmClass.Cer_EOS; + return new Lipid(LipidClass, chains.Mass + MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass * 2, chains); + } + else if (chains is PositionLevelChains) + { + var balance = -MassDiffDictionary.HydrogenMass; + if (group["OAcyl"].Value == null || group["OAcyl"].Value == "") { balance = 0.0; } + var Cer = SphingoParser.Parse(group["Cer"].Value); + var LipidClass = Cer.DoubleBondCount == 0 ? LbmClass.Cer_EODS : LbmClass.Cer_EOS; + return new Lipid(LipidClass, chains.Mass + balance, chains); + } + } + return null; + } + } + public class CerEosChainParser : TotalChainParser + { + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public bool HasSphingosine { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private static readonly bool hasSphingosine = true; + + + public CerEosChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?({AcylChainsPattern}))"; + var molecularSpeciesLevelPattern = $"(?(?{SphingoChainParser.Pattern})(?\\(FA ({AcylChainsPattern})\\)))"; + var positionLevelPattern = $"(?(?(?{SphingoChainParser.Pattern})/({AcylChainsPattern}))(?\\(FA ({AcylChainsPattern})\\))?)"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["MolecularSpeciesLevel"].Success) + { + var Cer = groups["Cer"].Captures.Cast().ToArray(); + var acyl = groups["Chain"].Captures.Cast().ToArray(); + var parsedChain = new List(); + parsedChain.Add(SphingoParser.Parse(Cer[0].Value)); + parsedChain.Add(AcylParser.Parse(acyl[0].Value)); + var chains = new MolecularSpeciesLevelChains(parsedChain.ToArray()); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/CeramideD9LipidParser.cs b/src/Common/CommonStandard/Lipidomics/CeramideD9LipidParser.cs new file mode 100644 index 000000000..6287da9c9 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/CeramideD9LipidParser.cs @@ -0,0 +1,167 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class CeramideD9LipidParser : ILipidParser + { + public string Target { get; } = "Cer_d9"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^Cer_d9\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + public static readonly string CeramideClassPattern = @"\d+:(?\d+).*?\)?;?\(?((?O(?\d+)?)|((?\d+)OH,?)+\)?)/\d+:\d+.*?(;?(?\(?((?\d+)OH,?)+\)?|(O(?\d+)?)))?"; + + private static readonly Regex ceramideClassPattern = new Regex(CeramideClassPattern, RegexOptions.Compiled); + + private static readonly double massBalanceD9 = new[] +{ + MassDiffDictionary.Hydrogen2Mass * 9, + - MassDiffDictionary.HydrogenMass * 9, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + var classPattern = ceramideClassPattern.Match(chains.ToString()); + var classString = ""; + if (classPattern.Success) + { + var classGroup = classPattern.Groups; + if (classGroup["h"].Success) + { + if (classGroup["ab"].Success) + { + if (classGroup["h"].Value.Contains("2OH,3OH")) + { + classString = classString + "AB"; + } + else + { + switch (classGroup["ab"].Value) + { + case "2": + classString = classString + "A"; + break; + case "3": + classString = classString + "B"; + break; + default: + classString = classString + "H"; + break; + } + } + } + else + { + classString = classString + "H"; + } + } + else + { + classString = classString + "N"; + } + + if (classGroup["d"].Value == "0") + { + classString = classString + "D"; + } + + if (classGroup["sp"].Success) + { + switch (classGroup["sp"].Value) + { + case "3": + classString = classString + "S"; + break; + case "4": + if (classGroup["d"].Value == "0") + { + classString = classString + "P"; + } + else if (classGroup["d"].Value == "1") + { + classString = classString + "H"; + } + break; + } + } + else + { + switch (classGroup["oxnumSph"].Value) + { + case "2": + classString = classString + "S"; + break; + case "3": + if (classGroup["d"].Value == "0") + { + classString = classString + "P"; + } + else if (classGroup["d"].Value == "1") + { + classString = classString + "H"; + } + break; + } + } + } + var lipidClass = new LbmClass(); + switch (classString) + { + case "ADS": + lipidClass = LbmClass.Cer_ADS; + break; + case "AS": + lipidClass = LbmClass.Cer_AS; + break; + case "BDS": + lipidClass = LbmClass.Cer_BDS; + break; + case "BS": + lipidClass = LbmClass.Cer_BS; + break; + case "NDS": + lipidClass = LbmClass.Cer_NDS; + break; + case "NS": + lipidClass = LbmClass.Cer_NS; + break; + case "AP": + case "ADP": + lipidClass = LbmClass.Cer_AP; + break; + case "ABP": + case "ABDP": + lipidClass = LbmClass.Cer_ABP; + break; + case "NP": + case "NDP": + lipidClass = LbmClass.Cer_NP; + break; + case "HDS": + lipidClass = LbmClass.Cer_HDS; + break; + case "HS": + lipidClass = LbmClass.Cer_HS; + break; + case "AH": + lipidClass = LbmClass.Cer_AH_d9; + break; + case "NH": + lipidClass = LbmClass.Cer_NH_d9; + break; + } + return new Lipid(lipidClass, chains.Mass + massBalanceD9, chains); + } + return null; + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/CeramideLipidParser.cs b/src/Common/CommonStandard/Lipidomics/CeramideLipidParser.cs index 3db4b8241..434198189 100644 --- a/src/Common/CommonStandard/Lipidomics/CeramideLipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/CeramideLipidParser.cs @@ -1,4 +1,6 @@ using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; using System.Text.RegularExpressions; namespace CompMs.Common.Lipidomics @@ -157,4 +159,96 @@ public ILipid Parse(string lipidStr) return null; } } + + public class SpbLipidParser : ILipidParser + { + public string Target { get; } = "SPB"; + + private static readonly SpbChainParser chainsParser = new SpbChainParser(); + public static readonly string Pattern = $"^SPB\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + var chainOxNum = 0; + if (group["oxpos"].Success) + { + var oxposnum = group["oxpos"].Captures.Cast().Select(c => int.Parse(c.Value)).ToArray().Length; + if (oxposnum > 2) + { + chainOxNum = oxposnum; + } + } + else if (group["oxnum"].Success) + { + chainOxNum = int.Parse(group["oxnum"].Value); + } + switch (chainOxNum) + { + case 2: + if (group["db"].Value == "0") + { + return new Lipid(LbmClass.DHSph, chains.Mass + MassDiffDictionary.HydrogenMass, chains); + } + else + { + return new Lipid(LbmClass.Sph, chains.Mass + MassDiffDictionary.HydrogenMass, chains); + } + case 3: + return new Lipid(LbmClass.PhytoSph, chains.Mass + MassDiffDictionary.HydrogenMass, chains); + } + + } + return null; + } + } + public class SpbChainParser : TotalChainParser + { + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 1; + private static readonly int capacity = 1; + private static readonly bool atLeastSpeciesLevel = true; + + public SpbChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: atLeastSpeciesLevel) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?(?{SphingoChainParser.Pattern}))"; + var molecularSpeciesLevelPattern = + $"(?(?{SphingoChainParser.Pattern}))"; + var positionLevelPattern = + $@"(?(?{SphingoChainParser.Pattern}))"; + var patterns = new[] { positionLevelPattern, molecularSpeciesLevelPattern, }; + var totalPattern = string.Join("|", atLeastSpeciesLevel ? patterns : patterns.Append(submolecularLevelPattern)); + var totalExpression = new Regex(totalPattern, RegexOptions.Compiled); + Pattern = totalPattern; + Expression = totalExpression; + } + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + var chains = ParsePositionLevelChains(groups); + return new MolecularSpeciesLevelChains( + chains.GetDeterminedChains() + .Concat(Enumerable.Range(0, Capacity - chains.ChainCount).Select(_ => new AcylChain(0, DoubleBond.CreateFromPosition(), Oxidized.CreateFromPosition()))) + .ToArray() + ); + } + return null; + } + + } } diff --git a/src/Common/CommonStandard/Lipidomics/CeramideNsD7LipidParser.cs b/src/Common/CommonStandard/Lipidomics/CeramideNsD7LipidParser.cs index 716d3a950..2c41ce063 100644 --- a/src/Common/CommonStandard/Lipidomics/CeramideNsD7LipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/CeramideNsD7LipidParser.cs @@ -13,9 +13,14 @@ public class CeramideNsD7LipidParser : ILipidParser public static readonly string Pattern = $"^Cer_d7\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); - public static readonly string CeramideClassPattern = @"\d+:(?\d+).*?\(?((?\d+)OH,?)+\)?/\d+:\d+.*?(;?(?\(?((?\d+)OH,?)+\)?|(O(?\d+)?)))?"; + public static readonly string CeramideClassPattern = @"\d+:(?\d+).*?\)?;?\(?((?O(?\d+)?)|((?\d+)OH,?)+\)?)/\d+:\d+.*?(;?(?\(?((?\d+)OH,?)+\)?|(O(?\d+)?)))?"; private static readonly Regex ceramideClassPattern = new Regex(CeramideClassPattern, RegexOptions.Compiled); + private static readonly double massBalanceD7 = new[] +{ + MassDiffDictionary.Hydrogen2Mass * 7, + - MassDiffDictionary.HydrogenMass * 7, + }.Sum(); public ILipid Parse(string lipidStr) { @@ -24,7 +29,136 @@ public ILipid Parse(string lipidStr) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.Cer_NS_d7, chains.Mass, chains); + var classPattern = ceramideClassPattern.Match(chains.ToString()); + var classString = ""; + if (classPattern.Success) + { + var classGroup = classPattern.Groups; + if (classGroup["h"].Success) + { + if (classGroup["ab"].Success) + { + if (classGroup["h"].Value.Contains("2OH,3OH")) + { + classString = classString + "AB"; + } + else + { + switch (classGroup["ab"].Value) + { + case "2": + classString = classString + "A"; + break; + case "3": + classString = classString + "B"; + break; + default: + classString = classString + "H"; + break; + } + } + } + else + { + classString = classString + "H"; + } + } + else + { + classString = classString + "N"; + } + + if (classGroup["d"].Value == "0") + { + classString = classString + "D"; + } + + if (classGroup["sp"].Success) + { + switch (classGroup["sp"].Value) + { + case "3": + classString = classString + "S"; + break; + case "4": + if (classGroup["d"].Value == "0") + { + classString = classString + "P"; + } + else if (classGroup["d"].Value == "1") + { + classString = classString + "H"; + } + break; + } + } + else + { + switch (classGroup["oxnumSph"].Value) + { + case "2": + classString = classString + "S"; + break; + case "3": + if (classGroup["d"].Value == "0") + { + classString = classString + "P"; + } + else if (classGroup["d"].Value == "1") + { + classString = classString + "H"; + } + break; + } + } + } + var lipidClass = new LbmClass(); + switch (classString) + { + case "ADS": + lipidClass = LbmClass.Cer_ADS; + break; + case "AS": + lipidClass = LbmClass.Cer_AS; + break; + case "BDS": + lipidClass = LbmClass.Cer_BDS; + break; + case "BS": + lipidClass = LbmClass.Cer_BS; + break; + case "NDS": + lipidClass = LbmClass.Cer_NDS; + break; + case "NS": + lipidClass = LbmClass.Cer_NS_d7; + break; + case "AP": + case "ADP": + lipidClass = LbmClass.Cer_AP; + break; + case "ABP": + case "ABDP": + lipidClass = LbmClass.Cer_ABP; + break; + case "NP": + case "NDP": + lipidClass = LbmClass.Cer_NP; + break; + case "HDS": + lipidClass = LbmClass.Cer_HDS; + break; + case "HS": + lipidClass = LbmClass.Cer_HS; + break; + case "AH": + lipidClass = LbmClass.Cer_AH; + break; + case "NH": + lipidClass = LbmClass.Cer_NH; + break; + } + return new Lipid(lipidClass, chains.Mass + massBalanceD7, chains); } return null; } diff --git a/src/Common/CommonStandard/Lipidomics/Constants.xml b/src/Common/CommonStandard/Lipidomics/Constants.xml new file mode 100644 index 000000000..3c358e53a --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/Constants.xml @@ -0,0 +1,33 @@ + + + MassDiffDictionary.ProtonMass + e + + MassDiffDictionary.CarbonMass + MassDiffDictionary.HydrogenMass + MassDiffDictionary.NitrogenMass + MassDiffDictionary.OxygenMass + MassDiffDictionary.SulfurMass + MassDiffDictionary.PhosphorusMass + 22.98976928 + + MassDiffDictionary.CarbonMass + MassDiffDictionary.HydrogenMass + MassDiffDictionary.NitrogenMass + MassDiffDictionary.OxygenMass + MassDiffDictionary.SulfurMass +

MassDiffDictionary.PhosphorusMass

+ Sodium + + H * 1.0 + C * 1 + O * 2.0 + H * 3.0 + C * 2 + O * 2.0 + H * 1.0 + C * 1 + O * 3.0 + MassDiffDictionary.HydrogenMass * 2 + MassDiffDictionary.OxygenMass + + Sodium - e + Sodium - e + H * 1.0 + C * 1 + O * 2.0 + e + H * 3.0 + C * 2 + O * 2.0 + e + H * 1.0 + C * 1 + O * 3.0 + e + + diff --git a/src/Common/CommonStandard/Lipidomics/CoqLipidParser.cs b/src/Common/CommonStandard/Lipidomics/CoqLipidParser.cs new file mode 100644 index 000000000..dee062434 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/CoqLipidParser.cs @@ -0,0 +1,42 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class CoqLipidParser : ILipidParser + { + public string Target { get; } = "CoQ"; + + public static readonly string Pattern = $"^CoQ\\s*(?\\d*)$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 4, + }.Sum(); + + private static readonly double Chain = new[] +{ + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 8, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var length = int.Parse(match.Groups["length"].Value); + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.CoQ, Skelton + Chain * length, chain); + } + return null; + } + } +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/FacadeLipidParser.cs b/src/Common/CommonStandard/Lipidomics/FacadeLipidParser.cs index f0969eb03..55d38bbb1 100644 --- a/src/Common/CommonStandard/Lipidomics/FacadeLipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/FacadeLipidParser.cs @@ -13,14 +13,18 @@ public class FacadeLipidParser : ILipidParser /// /// The lipid name to parse. /// The parsed ILipid object, or null if parsing fails. - public ILipid Parse(string lipidStr) { + public ILipid Parse(string lipidStr) + { var key = lipidStr.Split()[0]; - if (map.TryGetValue(key, out var parsers)) { + if (map.TryGetValue(key, out var parsers)) + { // Remove lipid synonym (e.g. PC 34:1|PC 16:0_18:1 -> PC 16:0_18:1) if it exists var parts = lipidStr.Split('|'); lipidStr = parts.Length > 1 ? parts[1] : lipidStr; - foreach (var parser in parsers) { - if (parser.Parse(lipidStr) is ILipid lipid) { + foreach (var parser in parsers) + { + if (parser.Parse(lipidStr) is ILipid lipid) + { return lipid; } } @@ -28,22 +32,29 @@ public ILipid Parse(string lipidStr) { return null; } - public void Add(ILipidParser parser) { - if (!map.ContainsKey(parser.Target)) { + public void Add(ILipidParser parser) + { + if (!map.ContainsKey(parser.Target)) + { map.Add(parser.Target, new List()); } map[parser.Target].Add(parser); } - public void Remove(ILipidParser parser) { - if (map.ContainsKey(parser.Target)) { + public void Remove(ILipidParser parser) + { + if (map.ContainsKey(parser.Target)) + { map[parser.Target].Remove(parser); } } - public static ILipidParser Default { - get { - if (@default is null) { + public static ILipidParser Default + { + get + { + if (@default is null) + { var parser = new FacadeLipidParser(); new List{ new BMPLipidParser(), @@ -55,6 +66,7 @@ public static ILipidParser Default { new LPGLipidParser(), new LPILipidParser(), new LPSLipidParser(), + new LPALipidParser(), new MGLipidParser(), new PALipidParser(), new PCLipidParser(), @@ -62,21 +74,27 @@ public static ILipidParser Default { new PGLipidParser(), new PILipidParser(), new PSLipidParser(), + new PTLipidParser(), new TGLipidParser(), - new DGLipidParser(), + new EtherTGLipidParser(), + new EtherDGLipidParser(), new EtherPCLipidParser(), new EtherPELipidParser(), + new EtherPGLipidParser(), + new EtherPILipidParser(), + new EtherPSLipidParser(), new EtherLPCLipidParser(), new EtherLPELipidParser(), + new EtherLPGLipidParser(), new SMLipidParser(), new CeramideLipidParser(), new HexCerLipidParser(), new Hex2CerLipidParser(), + new Hex3CerLipidParser(), new DGTALipidParser(), new DGTSLipidParser(), new LDGTALipidParser(), new LDGTSLipidParser(), - new GM3LipidParser(), new SHexCerLipidParser(), new CARLipidParser(), new CLLipidParser(), @@ -99,6 +117,132 @@ public static ILipidParser Default { new DGd5LipidParser(), new TGd5LipidParser(), new CEd7LipidParser(), + new PMeOHLipidParser(), + new PEtOHLipidParser(), + new MMPELipidParser(), + new DMPELipidParser(), + new bmPCLipidParser(), + new GPNAELipidParser(), + new BisMeLPALipidParser(), + new LNAPELipidParser(), + new LNAPSLipidParser(), + new MGMGLipidParser(), + new MGDGLipidParser(), + new DGMGLipidParser(), + new DGDGLipidParser(), + new SMGDGLipidParser(), + new SQDGLipidParser(), + new EtherMGDGLipidParser(), + new EtherDGDGLipidParser(), + new EtherSMGDGLipidParser(), + new DLCLLipidParser(), + new MLCLLipidParser(), + new DGCCLipidParser(), + new LDGCCLipidParser(), + new DGGALipidParser(), + new GM3LipidParser(), + new GD1aLipidParser(), + new GD1bLipidParser(), + new GD2LipidParser(), + new GD3LipidParser(), + new GM1LipidParser(), + new GQ1bLipidParser(), + new GT1bLipidParser(), + new MIPCLipidParser(), + new NGcGM3LipidParser(), + new Ac2PIM1LipidParser(), + new Ac2PIM2LipidParser(), + new Ac3PIM2LipidParser(), + new Ac4PIM2LipidParser(), + new ADGGALipidParser(), + new TG_ESTLipidParser(), + new CerPLipidParser(), + new PI_CerLipidParser(), + new PE_CerLipidParser(), + new SLLipidParser(), + new ASMLipidParser(), + new AHexCerLipidParser(), + new ASHexCerLipidParser(), + new CerEbdsLipidParser(), + new CerEosLipidParser(), + new HexCerEosLipidParser(), + new FALipidParser(), + new FAHFALipidParser(), + new AAHFALipidParser(), + new WELipidParser(), + new NAGlyLipidParser(), + new NAGlySerLipidParser(), + new NAOrnLipidParser(), + new NATauLipidParser(), + new NAPheLipidParser(), + new NATryALipidParser(), + new NA5HTLipidParser(), + new NASerLipidParser(), + new NAAlaLipidParser(), + new NAGlnLipidParser(), + new NALeuLipidParser(), + new NAValLipidParser(), + new NAOrn_FAHFALipidParser(), + new NATryA_FAHFALipidParser(), + new NAGly_FAHFALipidParser(), + new NAGlySer_FAHFALipidParser(), + new NAAntLipidParser(), + new NAGABALipidParser(), + new NAELipidParser(), + new VAELipidParser(), + new SpbLipidParser(), + new CELipidParser(), + new BRSELipidParser(), + new CASELipidParser(), + new SISELipidParser(), + new STSELipidParser(), + new AHexBRSLipidParser(), + new AHexCASLipidParser(), + new AHexCSLipidParser(), + new AHexSISLipidParser(), + new AHexSTSLipidParser(), + new DCAELipidParser(), + new GDCAELipidParser(), + new GLCAELipidParser(), + new TDCAELipidParser(), + new TLCAELipidParser(), + new KLCAELipidParser(), + new KDCAELipidParser(), + new LCAELipidParser(), + new EGSELipidParser(), + new DEGSELipidParser(), + new DSMSELipidParser(), + new CSLPHexLipidParser(), + new BRSLPHexLipidParser(), + new CASLPHexLipidParser(), + new SISLPHexLipidParser(), + new STSLPHexLipidParser(), + new CSPHexLipidParser(), + new BRSPHexLipidParser(), + new CASPHexLipidParser(), + new SISPHexLipidParser(), + new STSPHexLipidParser(), + new BAHexLipidParser(), + new BASulfateLipidParser(), + new BAHex_ST_LipidParser(), + new BASulfate_ST_LipidParser(), + new SHexLipidParser(), + new STLipidParser(), + new SPEHexLipidParser(), + new SPGHexLipidParser(), + new SPELipidParser(), + new SSulfateLipidParser(), + new BALipidParser(), + new BA_ST_LipidParser(), + new VitDLipidParser(), + new VitELipidParser(), + new LipidALipidParser(), + new CeramideD9LipidParser(), + new CoqLipidParser(), + new Ac2PIM1LipidParser(), + new Ac2PIM2LipidParser(), + new Ac3PIM2LipidParser(), + new Ac4PIM2LipidParser(), }.ForEach(parser.Add); @default = parser; diff --git a/src/Common/CommonStandard/Lipidomics/HBMPLipidParser.cs b/src/Common/CommonStandard/Lipidomics/HBMPLipidParser.cs index 00e477a03..195a8f01e 100644 --- a/src/Common/CommonStandard/Lipidomics/HBMPLipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/HBMPLipidParser.cs @@ -5,13 +5,14 @@ namespace CompMs.Common.Lipidomics { - public class HBMPLipidParser : ILipidParser { + public class HBMPLipidParser : ILipidParser + { public string Target { get; } = "HBMP"; //HBMP explain rule -> HBMP (1 chain(sn1))/(2 chain(sn2,sn3)) //HBMP sn1_sn2_sn3 (follow the rules of alignment) -- MolecularSpeciesLevelChains - //HBMP sn1/(sn2+sn3) (follow the rules of alignment) -- MolecularSpeciesLevelChains <- cannot parsing now. maybe don't need(?) - //HBMP sn1/sn2_sn3 -- MolecularSpeciesLevelChains <- now same as sn1_sn2_sn3 + //HBMP sn1/(sn2+sn3) (follow the rules of alignment) -- MolecularSpeciesLevelChains <- cannot parsing now. maybe no need to support...? + //HBMP sn1/sn2_sn3 -- MolecularSpeciesLevelChains -> temporaly changed to PositionlevelChains //HBMP sn1/sn4(or sn4/sn1)/sn2/sn3 (sn4= 0:0) -- PositionLevelChains <- !? private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); @@ -26,24 +27,16 @@ public class HBMPLipidParser : ILipidParser { MassDiffDictionary.PhosphorusMass, }.Sum(); - public ILipid Parse(string lipidStr) { - var match = pattern.Match(lipidStr); - if (match.Success) { + public ILipid Parse(string lipidStr) + { + //var match = pattern.Match(lipidStr); + var match = pattern.Match(lipidStr.Replace("_", "/")); // temporaly replace "_" with "/" ... -> PositionlevelChains + if (match.Success) + { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); return new Lipid(LbmClass.HBMP, Skelton + chains.Mass, chains); } - else - { - var matchSub2 = pattern.Match(lipidStr.Replace("_", "/")); - if (matchSub2.Success) - { - var group = matchSub2.Groups; - var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.HBMP, Skelton + chains.Mass, chains); - } - } - return null; } } diff --git a/src/Common/CommonStandard/Lipidomics/Hex3CerLipidParser.cs b/src/Common/CommonStandard/Lipidomics/Hex3CerLipidParser.cs new file mode 100644 index 000000000..5e6b4c760 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/Hex3CerLipidParser.cs @@ -0,0 +1,37 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class Hex3CerLipidParser : ILipidParser + { + public string Target { get; } = "Hex3Cer"; + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 18, + MassDiffDictionary.HydrogenMass * 30, + MassDiffDictionary.OxygenMass * 15, + }.Sum(); + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^Hex3Cer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + //public static readonly string CeramideClassPattern = @"\d+:(?\d+).*?\(?((?\d+)OH,?)+\)?/\d+:\d+.*?(;?(?\(?((?\d+)OH,?)+\)?|((?\d+)?O)))?"; + //private static readonly Regex ceramideClassPattern = new Regex(CeramideClassPattern, RegexOptions.Compiled); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.Hex3Cer, chains.Mass + Skelton, chains); + } + return null; + } + } +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/HexCerEosLipidParser.cs b/src/Common/CommonStandard/Lipidomics/HexCerEosLipidParser.cs new file mode 100644 index 000000000..bab7b1bb7 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/HexCerEosLipidParser.cs @@ -0,0 +1,109 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class HexCerEosLipidParser : ILipidParser + { + public string Target { get; } = "HexCer"; + private static readonly double Skelton = new[] +{ + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 5, + }.Sum(); + private static readonly HexCerEosChainParser chainsParser = new HexCerEosChainParser(); + public static readonly string HexCerEosPattern = $"^HexCer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex HexCerEospattern = new Regex(HexCerEosPattern, RegexOptions.Compiled); + + public ILipid Parse(string lipidStr) + { + var match = HexCerEospattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains is TotalChain) + { + return new Lipid(LbmClass.HexCer_EOS, Skelton + chains.Mass - MassDiffDictionary.OxygenMass, chains); + } + else if (chains is MolecularSpeciesLevelChains) + { + return new Lipid(LbmClass.HexCer_EOS, Skelton + chains.Mass + MassDiffDictionary.OxygenMass - MassDiffDictionary.HydrogenMass, chains); + } + else if (chains is PositionLevelChains) + { + var balance = 0.0; + if (group["OAcyl"].Value == null || group["OAcyl"].Value == "") { balance = + MassDiffDictionary.HydrogenMass; } + return new Lipid(LbmClass.HexCer_EOS, Skelton + chains.Mass + balance, chains); + } + } + return null; + } + } + public class HexCerEosChainParser : TotalChainParser + { + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + private static readonly SphingoChainParser SphingoParser = new SphingoChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public bool HasSphingosine { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 3; + private static readonly int capacity = 3; + private static readonly bool hasSphingosine = true; + + + public HexCerEosChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: true, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?({AcylChainsPattern}))"; + var molecularSpeciesLevelPattern = $"(?(?{SphingoChainParser.Pattern})(?\\(FA ({AcylChainsPattern})\\)))"; + var positionLevelPattern = $"(?(?(?{SphingoChainParser.Pattern})/({AcylChainsPattern}))(?\\(FA ({AcylChainsPattern})\\))?)"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["MolecularSpeciesLevel"].Success) + { + var Cer = groups["Cer"].Captures.Cast().ToArray(); + var acyl = groups["Chain"].Captures.Cast().ToArray(); + var parsedChain = new List(); + parsedChain.Add(SphingoParser.Parse(Cer[0].Value)); + parsedChain.Add(AcylParser.Parse(acyl[0].Value)); + var chains = new MolecularSpeciesLevelChains(parsedChain.ToArray()); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/LNAPELipidParser.cs b/src/Common/CommonStandard/Lipidomics/LNAPELipidParser.cs new file mode 100644 index 000000000..b58efd0d0 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/LNAPELipidParser.cs @@ -0,0 +1,37 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class LNAPELipidParser : ILipidParser + { + public string Target { get; } = "LPE-N"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^LPE-N\\s*\\(FA\\)?\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LNAPE, Skelton + chains.Mass, chains); + } + return null; + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/LNAPSLipidParser.cs b/src/Common/CommonStandard/Lipidomics/LNAPSLipidParser.cs new file mode 100644 index 000000000..3e629496c --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/LNAPSLipidParser.cs @@ -0,0 +1,40 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + + public class LNAPSLipidParser : ILipidParser + { + public string Target { get; } = "LPS-N"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^LPS-N\\s*\\(FA\\)?\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LNAPS, Skelton + chains.Mass, chains); + } + return null; + } + } + + +} diff --git a/src/Common/CommonStandard/Lipidomics/LipidALipidParser.cs b/src/Common/CommonStandard/Lipidomics/LipidALipidParser.cs new file mode 100644 index 000000000..e48e9a999 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/LipidALipidParser.cs @@ -0,0 +1,90 @@ +using Accord.Math; +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class LipidALipidParser : ILipidParser + { + public string Target { get; } = "LipidA"; + + private static readonly LipidAChainParser chainsParser = new LipidAChainParser(); + public static readonly string Pattern = $"^LipidA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 12, + MassDiffDictionary.HydrogenMass * 20, + MassDiffDictionary.OxygenMass * 19, + MassDiffDictionary.NitrogenMass * 2, + MassDiffDictionary.PhosphorusMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LipidA, Skelton + chains.Mass, chains); + } + return null; + } + } + public class LipidAChainParser : TotalChainParser + { + private static readonly string CarbonPattern = @"(?\d+)"; + private static readonly string DoubleBondPattern = @"(?\d+)"; + private static readonly string OxidizedPattern = @";(?O(?\d+)?)"; + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 6; + private static readonly int capacity = 6; + + public LipidAChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: false, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)"; + var molecularSpeciesLevelPattern = + $@"(?({AcylChainsPattern})-O-({AcylChainsPattern})_N-({AcylChainsPattern})-O-({AcylChainsPattern})_({AcylChainsPattern})_N-({AcylChainsPattern}))"; + var positionLevelPattern = + $@"(?({AcylChainsPattern})-O-({AcylChainsPattern})/N-({AcylChainsPattern})-O-({AcylChainsPattern})/({AcylChainsPattern})/N-({AcylChainsPattern}))"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success || groups["MolecularSpeciesLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/LipidParsers.cs b/src/Common/CommonStandard/Lipidomics/LipidParsers.cs index ba95d1c42..18131631d 100644 --- a/src/Common/CommonStandard/Lipidomics/LipidParsers.cs +++ b/src/Common/CommonStandard/Lipidomics/LipidParsers.cs @@ -190,18 +190,18 @@ public ILipid Parse(string lipidStr) { } } - public class LPCLipidParser : ILipidParser { - public string Target { get; } = "LPC"; + public class PTLipidParser : ILipidParser { + public string Target { get; } = "PT"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPC\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PT\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 8, - MassDiffDictionary.HydrogenMass * 18, - MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.CarbonMass * 7, + MassDiffDictionary.HydrogenMass * 14, + MassDiffDictionary.OxygenMass * 8, MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -211,25 +211,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPC, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.PT, Skelton + chains.Mass, chains); } return null; } } - public class LPELipidParser : ILipidParser { - public string Target { get; } = "LPE"; + public class EtherPGLipidParser : ILipidParser { + public string Target { get; } = "PG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPE\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^PG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * 12, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 13, + MassDiffDictionary.OxygenMass * 8, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -238,16 +237,16 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPE, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherPG, Skelton + chains.Mass, chains); } return null; } } - public class LPGLipidParser : ILipidParser { + public class EtherLPGLipidParser : ILipidParser { public string Target { get; } = "LPG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildLysoEtherParser(1, 2); public static readonly string Pattern = $"^LPG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); @@ -264,17 +263,17 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPG, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherLPG, Skelton + chains.Mass, chains); } return null; } } - public class LPILipidParser : ILipidParser { - public string Target { get; } = "LPI"; + public class EtherPILipidParser : ILipidParser { + public string Target { get; } = "PI"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPI\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^PI\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] @@ -290,17 +289,17 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPI, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherPI, Skelton + chains.Mass, chains); } return null; } } - public class LPSLipidParser : ILipidParser { - public string Target { get; } = "LPS"; + public class EtherPSLipidParser : ILipidParser { + public string Target { get; } = "PS"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPS\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^PS\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] @@ -317,24 +316,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPS, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherPS, Skelton + chains.Mass, chains); } return null; } } - public class LPALipidParser : ILipidParser { - public string Target { get; } = "LPA"; + public class MMPELipidParser : ILipidParser { + public string Target { get; } = "MMPE"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^MMPE\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * 7, + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 14, MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -343,24 +343,26 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPA, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.MMPE, Skelton + chains.Mass, chains); } return null; } } - public class TGLipidParser : ILipidParser { - public string Target { get; } = "TG"; + public class DMPELipidParser : ILipidParser { + public string Target { get; } = "DMPE"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); - public static readonly string Pattern = $"^TG\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DMPE\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * 5, - MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.CarbonMass * 7, + MassDiffDictionary.HydrogenMass * 16, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -368,28 +370,26 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - if (chains.OxidizedCount > 0) - { - return new Lipid(LbmClass.OxTG, Skelton + chains.Mass, chains); - } - return new Lipid(LbmClass.TG, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DMPE, Skelton + chains.Mass, chains); } return null; } } - public class MGLipidParser : ILipidParser { - public string Target { get; } = "MG"; + public class bmPCLipidParser : ILipidParser { + public string Target { get; } = "bmPC"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^MG\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^bmPC\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * 6, - MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 20, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -397,24 +397,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.MG, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.bmPC, Skelton + chains.Mass, chains); } return null; } } - public class DGLipidParser : ILipidParser { - public string Target { get; } = "DG"; + public class PMeOHLipidParser : ILipidParser { + public string Target { get; } = "PMeOH"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^DG\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^PMeOH\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * 6, - MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.CarbonMass * 4, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -422,25 +423,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.DG, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.PMeOH, Skelton + chains.Mass, chains); } return null; } } - public class CARLipidParser : ILipidParser { - public string Target { get; } = "CAR"; + public class PEtOHLipidParser : ILipidParser { + public string Target { get; } = "PEtOH"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); - public static readonly string Pattern = $"^CAR\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PEtOH\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 7, - MassDiffDictionary.HydrogenMass * 14, - MassDiffDictionary.OxygenMass * 3, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -448,25 +449,26 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.CAR, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.PEtOH, Skelton + chains.Mass, chains); } return null; } } - public class DGTALipidParser : ILipidParser { - public string Target { get; } = "DGTA"; + public class LPCLipidParser : ILipidParser { + public string Target { get; } = "LPC"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^DGTA\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPC\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 10, - MassDiffDictionary.HydrogenMass * 19, - MassDiffDictionary.OxygenMass * 5, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * 18, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -474,25 +476,26 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.DGTA, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPC, Skelton + chains.Mass, chains); } return null; } } - public class DGTSLipidParser : ILipidParser { - public string Target { get; } = "DGTS"; + public class LPCSN1LipidParser : ILipidParser { + public string Target { get; } = "LPC"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^DGTS\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPC\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 10, - MassDiffDictionary.HydrogenMass * 19, - MassDiffDictionary.OxygenMass * 5, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * 18, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -500,25 +503,26 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.DGTS, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPC, Skelton + chains.Mass, chains); } return null; } } - public class LDGTALipidParser : ILipidParser { - public string Target { get; } = "LDGTA"; + public class LPELipidParser : ILipidParser { + public string Target { get; } = "LPE"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LDGTA\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^LPE\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 10, - MassDiffDictionary.HydrogenMass * 19, - MassDiffDictionary.OxygenMass * 5, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -526,25 +530,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LDGTA, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPE, Skelton + chains.Mass, chains); } return null; } } - public class LDGTSLipidParser : ILipidParser { - public string Target { get; } = "LDGTS"; + public class LPGLipidParser : ILipidParser { + public string Target { get; } = "LPG"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LDGTS\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^LPG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 10, - MassDiffDictionary.HydrogenMass * 19, - MassDiffDictionary.OxygenMass * 5, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 13, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -552,25 +556,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LDGTS, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPG, Skelton + chains.Mass, chains); } return null; } } - public class EtherLPCLipidParser : ILipidParser { - public string Target { get; } = "LPC"; + public class LPILipidParser : ILipidParser { + public string Target { get; } = "LPI"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildLysoEtherParser(1, 2); - public static readonly string Pattern = $"^LPC\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPI\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 8, - MassDiffDictionary.HydrogenMass * 18, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 17, + MassDiffDictionary.OxygenMass * 11, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -579,24 +582,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.EtherLPC, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPI, Skelton + chains.Mass, chains); } return null; } } - public class EtherPCLipidParser : ILipidParser { - public string Target { get; } = "PC"; + public class LPSLipidParser : ILipidParser { + public string Target { get; } = "LPS"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); - public static readonly string Pattern = $"^PC\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPS\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 8, - MassDiffDictionary.HydrogenMass * 18, - MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 8, MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -606,25 +609,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.EtherPC, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPS, Skelton + chains.Mass, chains); } return null; } } - public class EtherLPELipidParser : ILipidParser { - public string Target { get; } = "LPE"; + public class LPALipidParser : ILipidParser { + public string Target { get; } = "LPA"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildLysoEtherParser(1, 2); - public static readonly string Pattern = $"^LPE\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPA\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 7, MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -633,25 +635,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.EtherLPE, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LPA, Skelton + chains.Mass, chains); } return null; } } - public class EtherPELipidParser : ILipidParser { - public string Target { get; } = "PE"; + public class BisMeLPALipidParser : ILipidParser { + public string Target { get; } = "BisMeLPA"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); - public static readonly string Pattern = $"^PE\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^BisMeLPA\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.HydrogenMass * 11, MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -660,24 +661,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.EtherPE, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.BisMeLPA, Skelton + chains.Mass, chains); } return null; } } - public class BMPLipidParser : ILipidParser { - public string Target { get; } = "BMP"; + public class GPNAELipidParser : ILipidParser { + public string Target { get; } = "GPNAE"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^BMP\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 1); + public static readonly string Pattern = $"^GPNAE\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.CarbonMass * 5, MassDiffDictionary.HydrogenMass * 13, - MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, MassDiffDictionary.PhosphorusMass, }.Sum(); @@ -686,25 +688,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.BMP, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.GPNAE, Skelton + chains.Mass, chains); } return null; } } - public class GM3LipidParser : ILipidParser { - public string Target { get; } = "GM3"; + public class TGLipidParser : ILipidParser { + public string Target { get; } = "TG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); - public static readonly string Pattern = $"^GM3\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); + public static readonly string Pattern = $"^TG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 23, - MassDiffDictionary.HydrogenMass * 37, - MassDiffDictionary.OxygenMass * 18, - MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 5, + MassDiffDictionary.OxygenMass * 3, }.Sum(); public ILipid Parse(string lipidStr) { @@ -712,25 +713,28 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.GM3, Skelton + chains.Mass, chains); + if (chains.OxidizedCount > 0) + { + return new Lipid(LbmClass.OxTG, Skelton + chains.Mass, chains); + } + return new Lipid(LbmClass.TG, Skelton + chains.Mass, chains); } return null; } } - public class SHexCerLipidParser : ILipidParser { - public string Target { get; } = "SHexCer"; + public class EtherTGLipidParser : ILipidParser { + public string Target { get; } = "TG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); - public static readonly string Pattern = $"^SHexCer\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(3); + public static readonly string Pattern = $"^TG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, - MassDiffDictionary.HydrogenMass * 10, - MassDiffDictionary.OxygenMass * 8, - MassDiffDictionary.SulfurMass * 1, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 5, + MassDiffDictionary.OxygenMass * 3, }.Sum(); public ILipid Parse(string lipidStr) { @@ -738,26 +742,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.SHexCer, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherTG, Skelton + chains.Mass, chains); } return null; } } - public class SMLipidParser : ILipidParser { - public string Target { get; } = "SM"; + public class MGLipidParser : ILipidParser { + public string Target { get; } = "MG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); - public static readonly string Pattern = $"^SM\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^MG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, MassDiffDictionary.OxygenMass * 3, - MassDiffDictionary.NitrogenMass * 1, - MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -765,27 +767,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.SM, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.MG, Skelton + chains.Mass, chains); } return null; } } - public class PCd5LipidParser : ILipidParser { - public string Target { get; } = "PC_d5"; + public class DGLipidParser : ILipidParser { + public string Target { get; } = "DG"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^PC_d5\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^DG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 8, - MassDiffDictionary.HydrogenMass * (18-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 3, }.Sum(); public ILipid Parse(string lipidStr) { @@ -793,27 +792,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.PC_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DG, Skelton + chains.Mass, chains); } return null; } } - public class PEd5LipidParser : ILipidParser { - public string Target { get; } = "PE_d5"; + public class EtherDGLipidParser : ILipidParser { + public string Target { get; } = "DG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^PE_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^DG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * (12-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 3, }.Sum(); public ILipid Parse(string lipidStr) { @@ -821,26 +817,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.PE_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherDG, Skelton + chains.Mass, chains); } return null; } } - public class PGd5LipidParser : ILipidParser { - public string Target { get; } = "PG_d5"; + public class MGMGLipidParser : ILipidParser { + public string Target { get; } = "MGMG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^PG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^MGMG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, - MassDiffDictionary.HydrogenMass * (13-5), - MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 16, MassDiffDictionary.OxygenMass * 8, - MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -848,26 +842,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.PG_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.MGMG, Skelton + chains.Mass, chains); } return null; } } - public class PId5LipidParser : ILipidParser { - public string Target { get; } = "PI_d5"; + public class MGDGLipidParser : ILipidParser { + public string Target { get; } = "MGDG"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^PI_d5\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^MGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { MassDiffDictionary.CarbonMass * 9, - MassDiffDictionary.HydrogenMass * (17-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 11, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.HydrogenMass * 16, + MassDiffDictionary.OxygenMass * 8, }.Sum(); public ILipid Parse(string lipidStr) { @@ -875,27 +867,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.PI_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.MGDG, Skelton + chains.Mass, chains); } return null; } } - public class PSd5LipidParser : ILipidParser { - public string Target { get; } = "PS_d5"; + public class EtherMGDGLipidParser : ILipidParser { + public string Target { get; } = "MGDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^PS_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^MGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, - MassDiffDictionary.HydrogenMass * (12-5), - MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 16, MassDiffDictionary.OxygenMass * 8, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -903,27 +892,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.PS_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherMGDG, Skelton + chains.Mass, chains); } return null; } } - public class LPCd5LipidParser : ILipidParser { - public string Target { get; } = "LPC_d5"; + public class DGMGLipidParser : ILipidParser { + public string Target { get; } = "DGMG"; private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPC_d5\\s*(?{chainsParser.Pattern})$"; + public static readonly string Pattern = $"^DGMG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 8, - MassDiffDictionary.HydrogenMass * (18-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 15, + MassDiffDictionary.HydrogenMass * 26, + MassDiffDictionary.OxygenMass * 13, }.Sum(); public ILipid Parse(string lipidStr) { @@ -931,27 +917,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPC_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DGMG, Skelton + chains.Mass, chains); } return null; } } - public class LPEd5LipidParser : ILipidParser { - public string Target { get; } = "LPE_d5"; + public class DGDGLipidParser : ILipidParser { + public string Target { get; } = "DGDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPE_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * (12-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 6, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 15, + MassDiffDictionary.HydrogenMass * 26, + MassDiffDictionary.OxygenMass * 13, }.Sum(); public ILipid Parse(string lipidStr) { @@ -959,26 +942,24 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPE_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DGDG, Skelton + chains.Mass, chains); } return null; } } - public class LPGd5LipidParser : ILipidParser { - public string Target { get; } = "LPG_d5"; + public class EtherDGDGLipidParser : ILipidParser { + public string Target { get; } = "DGDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^DGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, - MassDiffDictionary.HydrogenMass * (13-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 8, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 15, + MassDiffDictionary.HydrogenMass * 26, + MassDiffDictionary.OxygenMass * 13, }.Sum(); public ILipid Parse(string lipidStr) { @@ -986,26 +967,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPG_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherDGDG, Skelton + chains.Mass, chains); } return null; } } - public class LPId5LipidParser : ILipidParser { - public string Target { get; } = "LPI_d5"; + public class SMGDGLipidParser : ILipidParser { + public string Target { get; } = "SMGDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPI_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SMGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { MassDiffDictionary.CarbonMass * 9, - MassDiffDictionary.HydrogenMass * (17-5), - MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.HydrogenMass * 16, MassDiffDictionary.OxygenMass * 11, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.SulfurMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1013,27 +993,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPI_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.SMGDG, Skelton + chains.Mass, chains); } return null; } } - public class LPSd5LipidParser : ILipidParser { - public string Target { get; } = "LPS_d5"; + public class EtherSMGDGLipidParser : ILipidParser { + public string Target { get; } = "SMGDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); - public static readonly string Pattern = $"^LPS_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^SMGDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 6, - MassDiffDictionary.HydrogenMass * (12-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 8, - MassDiffDictionary.NitrogenMass, - MassDiffDictionary.PhosphorusMass, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 16, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.SulfurMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1041,25 +1019,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.LPS_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.EtherSMGDG, Skelton + chains.Mass, chains); } return null; } } - public class TGd5LipidParser : ILipidParser { - public string Target { get; } = "TG_d5"; + public class SQDGLipidParser : ILipidParser { + public string Target { get; } = "SQDG"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); - public static readonly string Pattern = $"^TG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SQDG\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * (5-5), - MassDiffDictionary.Hydrogen2Mass * 5, - MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 16, + MassDiffDictionary.OxygenMass * 10, + MassDiffDictionary.SulfurMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1067,25 +1045,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.TG_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.SQDG, Skelton + chains.Mass, chains); } return null; } } - public class DGd5LipidParser : ILipidParser { - public string Target { get; } = "DG_d5"; + public class CARLipidParser : ILipidParser { + public string Target { get; } = "CAR"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); - public static readonly string Pattern = $"^DG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^CAR\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 3, - MassDiffDictionary.HydrogenMass * (6-5), - MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.CarbonMass * 7, + MassDiffDictionary.HydrogenMass * 14, MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1093,27 +1071,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.DG_d5, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.CAR, Skelton + chains.Mass, chains); } return null; } } - public class SMd9LipidParser : ILipidParser { - public string Target { get; } = "SM_d9"; + public class DGTALipidParser : ILipidParser { + public string Target { get; } = "DGTA"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); - public static readonly string Pattern = $"^SM_d9\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DGTA\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 5, - MassDiffDictionary.HydrogenMass * (12-9), - MassDiffDictionary.Hydrogen2Mass * 9, - MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 5, MassDiffDictionary.NitrogenMass * 1, - MassDiffDictionary.PhosphorusMass, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1121,24 +1097,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.SM_d9, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DGTA, Skelton + chains.Mass, chains); } return null; } } - public class CELipidParser : ILipidParser { - public string Target { get; } = "CE"; + public class DGTSLipidParser : ILipidParser { + public string Target { get; } = "DGTS"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 1); - public static readonly string Pattern = $"^CE\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DGTS\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 27, - MassDiffDictionary.HydrogenMass * 45, - MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1146,25 +1123,25 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.CE, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.DGTS, Skelton + chains.Mass, chains); } return null; } } - public class CEd7LipidParser : ILipidParser { - public string Target { get; } = "CE_d7"; + public class LDGTALipidParser : ILipidParser { + public string Target { get; } = "LDGTA"; - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 1); - public static readonly string Pattern = $"^CE_d7\\s*(?{chainsParser.Pattern})$"; + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LDGTA\\s*(?{chainsParser.Pattern})$"; private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 27, - MassDiffDictionary.HydrogenMass * (45-7), - MassDiffDictionary.Hydrogen2Mass * 7, - MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, }.Sum(); public ILipid Parse(string lipidStr) { @@ -1172,7 +1149,1748 @@ public ILipid Parse(string lipidStr) { if (match.Success) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.CE_d7, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.LDGTA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LDGTSLipidParser : ILipidParser { + public string Target { get; } = "LDGTS"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LDGTS\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LDGTS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DGCCLipidParser : ILipidParser { + public string Target { get; } = "DGCC"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DGCC\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DGCC, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LDGCCLipidParser : ILipidParser { + public string Target { get; } = "LDGCC"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LDGCC\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LDGCC, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DGGALipidParser : ILipidParser { + public string Target { get; } = "DGGA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DGGA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 14, + MassDiffDictionary.OxygenMass * 9, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DGGA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DLCLLipidParser : ILipidParser { + public string Target { get; } = "DLCL"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DLCL\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 20, + MassDiffDictionary.OxygenMass * 13, + MassDiffDictionary.PhosphorusMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DLCL, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class EtherLPCLipidParser : ILipidParser { + public string Target { get; } = "LPC"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildLysoEtherParser(1, 2); + public static readonly string Pattern = $"^LPC\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * 18, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.EtherLPC, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class EtherPCLipidParser : ILipidParser { + public string Target { get; } = "PC"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^PC\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * 18, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains.OxidizedCount > 0) + { + return new Lipid(LbmClass.EtherOxPC, Skelton + chains.Mass, chains); + } + return new Lipid(LbmClass.EtherPC, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class EtherLPELipidParser : ILipidParser { + public string Target { get; } = "LPE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildLysoEtherParser(1, 2); + public static readonly string Pattern = $"^LPE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.EtherLPE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class EtherPELipidParser : ILipidParser { + public string Target { get; } = "PE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^PE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains.OxidizedCount > 0) + { + return new Lipid(LbmClass.EtherOxPE, Skelton + chains.Mass, chains); + } + return new Lipid(LbmClass.EtherPE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class BMPLipidParser : ILipidParser { + public string Target { get; } = "BMP"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^BMP\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 13, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.BMP, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GM3LipidParser : ILipidParser { + public string Target { get; } = "GM3"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GM3\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 23, + MassDiffDictionary.HydrogenMass * 37, + MassDiffDictionary.OxygenMass * 18, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GM3, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CerPLipidParser : ILipidParser { + public string Target { get; } = "CerP"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^CerP\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 0, + MassDiffDictionary.HydrogenMass * 1, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CerP, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PE_CerLipidParser : ILipidParser { + public string Target { get; } = "PE-Cer"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^PE-Cer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 2, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PE_Cer, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PI_CerLipidParser : ILipidParser { + public string Target { get; } = "PI-Cer"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^PI-Cer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PI_Cer, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SLLipidParser : ILipidParser { + public string Target { get; } = "SL"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^SL\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.HydrogenMass * 0, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SL, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GD1aLipidParser : ILipidParser { + public string Target { get; } = "GD1a"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GD1a\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 48, + MassDiffDictionary.HydrogenMass * 77, + MassDiffDictionary.OxygenMass * 36, + MassDiffDictionary.NitrogenMass * 3, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GD1a, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GD1bLipidParser : ILipidParser { + public string Target { get; } = "GD1b"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GD1b\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 48, + MassDiffDictionary.HydrogenMass * 77, + MassDiffDictionary.OxygenMass * 36, + MassDiffDictionary.NitrogenMass * 3, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GD1b, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GD2LipidParser : ILipidParser { + public string Target { get; } = "GD2"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GD2\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 42, + MassDiffDictionary.HydrogenMass * 67, + MassDiffDictionary.OxygenMass * 31, + MassDiffDictionary.NitrogenMass * 3, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GD2, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GD3LipidParser : ILipidParser { + public string Target { get; } = "GD3"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GD3\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 34, + MassDiffDictionary.HydrogenMass * 54, + MassDiffDictionary.OxygenMass * 26, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GD3, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GM1LipidParser : ILipidParser { + public string Target { get; } = "GM1"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GM1\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 60, + MassDiffDictionary.OxygenMass * 28, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GM1, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GQ1bLipidParser : ILipidParser { + public string Target { get; } = "GQ1b"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GQ1b\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 70, + MassDiffDictionary.HydrogenMass * 111, + MassDiffDictionary.OxygenMass * 52, + MassDiffDictionary.NitrogenMass * 5, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GQ1b, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GT1bLipidParser : ILipidParser { + public string Target { get; } = "GT1b"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^GT1b\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 59, + MassDiffDictionary.HydrogenMass * 94, + MassDiffDictionary.OxygenMass * 44, + MassDiffDictionary.NitrogenMass * 4, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GT1b, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NGcGM3LipidParser : ILipidParser { + public string Target { get; } = "NGcGM3"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^NGcGM3\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 23, + MassDiffDictionary.HydrogenMass * 37, + MassDiffDictionary.OxygenMass * 19, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NGcGM3, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class Ac2PIM1LipidParser : ILipidParser { + public string Target { get; } = "Ac2PIM1"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^Ac2PIM1\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 15, + MassDiffDictionary.HydrogenMass * 27, + MassDiffDictionary.OxygenMass * 16, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.Ac2PIM1, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class Ac2PIM2LipidParser : ILipidParser { + public string Target { get; } = "Ac2PIM2"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^Ac2PIM2\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 21, + MassDiffDictionary.HydrogenMass * 37, + MassDiffDictionary.OxygenMass * 21, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.Ac2PIM2, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class Ac3PIM2LipidParser : ILipidParser { + public string Target { get; } = "Ac3PIM2"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); + public static readonly string Pattern = $"^Ac3PIM2\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 21, + MassDiffDictionary.HydrogenMass * 36, + MassDiffDictionary.OxygenMass * 21, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.Ac3PIM2, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class Ac4PIM2LipidParser : ILipidParser { + public string Target { get; } = "Ac4PIM2"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(4); + public static readonly string Pattern = $"^Ac4PIM2\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 21, + MassDiffDictionary.HydrogenMass * 35, + MassDiffDictionary.OxygenMass * 21, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.Ac4PIM2, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class MIPCLipidParser : ILipidParser { + public string Target { get; } = "MIPC"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^MIPC\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 12, + MassDiffDictionary.HydrogenMass * 21, + MassDiffDictionary.OxygenMass * 13, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.MIPC, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SHexCerLipidParser : ILipidParser { + public string Target { get; } = "SHexCer"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^SHexCer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SHexCer, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SMLipidParser : ILipidParser { + public string Target { get; } = "SM"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^SM\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SM, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PCd5LipidParser : ILipidParser { + public string Target { get; } = "PC_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PC_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * (18-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PC_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PEd5LipidParser : ILipidParser { + public string Target { get; } = "PE_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PE_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * (12-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PE_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PGd5LipidParser : ILipidParser { + public string Target { get; } = "PG_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * (13-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PG_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PId5LipidParser : ILipidParser { + public string Target { get; } = "PI_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PI_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * (17-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PI_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class PSd5LipidParser : ILipidParser { + public string Target { get; } = "PS_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^PS_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * (12-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.PS_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LPCd5LipidParser : ILipidParser { + public string Target { get; } = "LPC_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPC_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 8, + MassDiffDictionary.HydrogenMass * (18-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LPC_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LPEd5LipidParser : ILipidParser { + public string Target { get; } = "LPE_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPE_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * (12-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LPE_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LPGd5LipidParser : ILipidParser { + public string Target { get; } = "LPG_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * (13-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LPG_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LPId5LipidParser : ILipidParser { + public string Target { get; } = "LPI_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPI_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * (17-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LPI_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LPSd5LipidParser : ILipidParser { + public string Target { get; } = "LPS_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 2); + public static readonly string Pattern = $"^LPS_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * (12-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LPS_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class TGd5LipidParser : ILipidParser { + public string Target { get; } = "TG_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); + public static readonly string Pattern = $"^TG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * (5-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 3, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.TG_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DGd5LipidParser : ILipidParser { + public string Target { get; } = "DG_d5"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^DG_d5\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * (6-5), + MassDiffDictionary.Hydrogen2Mass * 5, + MassDiffDictionary.OxygenMass * 3, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DG_d5, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SMd9LipidParser : ILipidParser { + public string Target { get; } = "SM_d9"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildCeramideParser(2); + public static readonly string Pattern = $"^SM_d9\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * (12-9), + MassDiffDictionary.Hydrogen2Mass * 9, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SM_d9, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CELipidParser : ILipidParser { + public string Target { get; } = "CE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 1); + public static readonly string Pattern = $"^CE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CEd7LipidParser : ILipidParser { + public string Target { get; } = "CE_d7"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildSpeciesLevelParser(1, 1); + public static readonly string Pattern = $"^CE_d7\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * (45-7), + MassDiffDictionary.Hydrogen2Mass * 7, + MassDiffDictionary.OxygenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CE_d7, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class FALipidParser : ILipidParser { + public string Target { get; } = "FA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.HydrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains.OxidizedCount > 0) + { + return new Lipid(LbmClass.OxFA, Skelton + chains.Mass, chains); + } + return new Lipid(LbmClass.FA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class FAHFALipidParser : ILipidParser { + public string Target { get; } = "FAHFA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^FAHFA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.OxygenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.FAHFA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AAHFALipidParser : ILipidParser { + public string Target { get; } = "AAHFA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^AAHFA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.OxygenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.FAHFA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DMEDFALipidParser : ILipidParser { + public string Target { get; } = "DMEDFA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^DMEDFA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 4, + MassDiffDictionary.NitrogenMass * 2, + MassDiffDictionary.HydrogenMass * 11, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains.OxidizedCount > 0) + { + return new Lipid(LbmClass.DMEDOxFA, Skelton + chains.Mass, chains); + } + return new Lipid(LbmClass.DMEDFA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class WELipidParser : ILipidParser { + public string Target { get; } = "WE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildEtherParser(2); + public static readonly string Pattern = $"^WE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.HydrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.WE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAGlyLipidParser : ILipidParser { + public string Target { get; } = "NAGly"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAGly\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 2, + MassDiffDictionary.HydrogenMass * 4, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGly, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAGlySerLipidParser : ILipidParser { + public string Target { get; } = "NAGlySer"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAGlySer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGlySer, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAOrnLipidParser : ILipidParser { + public string Target { get; } = "NAOrn"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAOrn\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAOrn, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NATauLipidParser : ILipidParser { + public string Target { get; } = "NATau"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NATau\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 2, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NATau, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAPheLipidParser : ILipidParser { + public string Target { get; } = "NAPhe"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAPhe\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAPhe, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NATryALipidParser : ILipidParser { + public string Target { get; } = "NATryA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NATryA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NATryA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NA5HTLipidParser : ILipidParser { + public string Target { get; } = "NA5HT"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NA5HT\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NA5HT, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NASerLipidParser : ILipidParser { + public string Target { get; } = "NASer"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NASer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NASer, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAAlaLipidParser : ILipidParser { + public string Target { get; } = "NAAla"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAAla\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAAla, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAGlnLipidParser : ILipidParser { + public string Target { get; } = "NAGln"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAGln\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 9, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGln, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NALeuLipidParser : ILipidParser { + public string Target { get; } = "NALeu"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NALeu\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 12, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NALeu, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAValLipidParser : ILipidParser { + public string Target { get; } = "NAVal"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAVal\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAVal, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAAntLipidParser : ILipidParser { + public string Target { get; } = "NAAnt"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAAnt\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 7, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAAnt, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAGABALipidParser : ILipidParser { + public string Target { get; } = "NAGABA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAGABA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 4, + MassDiffDictionary.HydrogenMass * 8, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGABA, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class NAELipidParser : ILipidParser { + public string Target { get; } = "NAE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^NAE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 2, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class VAELipidParser : ILipidParser { + public string Target { get; } = "VAE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^VAE\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 20, + MassDiffDictionary.HydrogenMass * 29, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) { + var match = pattern.Match(lipidStr); + if (match.Success) { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.VAE, Skelton + chains.Mass, chains); } return null; } diff --git a/src/Common/CommonStandard/Lipidomics/MLCLLipidParser.cs b/src/Common/CommonStandard/Lipidomics/MLCLLipidParser.cs new file mode 100644 index 000000000..8d98f7d39 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/MLCLLipidParser.cs @@ -0,0 +1,56 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class MLCLLipidParser : ILipidParser + { + public string Target { get; } = "MLCL"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(3); + public static readonly string Pattern = $"^MLCL\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly TotalChainParser chainsParserSub = TotalChainParser.BuildParser(2); + public static readonly string PatternSub = $"^MLCL\\s*(?{chainsParserSub.Pattern})/*?(?{chainsParserSub.Pattern})*?$"; + private static readonly Regex patternSub = new Regex(PatternSub, RegexOptions.Compiled); + + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 13, + MassDiffDictionary.PhosphorusMass *2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.MLCL, Skelton + chains.Mass, chains); + } + else + { + var matchSub = patternSub.Match(lipidStr); + if (matchSub.Success) + { + match = pattern.Match(lipidStr.Replace("_", "/")); //temporary change to PositionLevelChains + var group = match.Groups; + var groupSub = matchSub.Groups; + if (groupSub["sn2sn3"].Value != "") + { + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.MLCL, Skelton + chains.Mass, chains); + } + } + } + return null; + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/MsdialLipidCidSpectrumModel.xml b/src/Common/CommonStandard/Lipidomics/MsdialLipidCidSpectrumModel.xml new file mode 100644 index 000000000..589d82945 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/MsdialLipidCidSpectrumModel.xml @@ -0,0 +1,1521 @@ + + + + + PC + 2 + + + PE + 2 + + + PI + 2 + + + PG + 2 + + + PS + 2 + + + + LPC + 1 + + + LPE + 1 + + + LPI + 1 + + + LPG + 1 + + + LPS + 1 + + + + + + LPC + MSL + [M+HCOO]- + + + M+HCOOAdduct + 10 + [M+HCOO]- + 1 + + + + + SN1+O+Electron + 999 + SN1FA- + 1 + 0 + + + + + M-NL+Electron + CH3 + 400 + [M-CH3]- + 1 + + + PI+Electron + C7H15NO5P + 100 + C7H15NO5P- + 1 + + + + + LPC + MSL + [M+CH3COO]- + + + M+CH3COOAdduct + 10 + [M+CH3COO]- + 1 + + + + + SN1+O+Electron + 999 + SN1FA- + 1 + 0 + + + + + M-NL+Electron + CH3 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1 + 0 + + + SN1+O+Electron + 999 + SN1FA- + 1 + 0 + + + SN2+O+Electron + 999 + SN2FA- + 1 + 0 + + + + + M-Proton-NL + C3H5NO2 + 600 + [M-H-C3H5NO2]- + 1 + + + + + PS + MSL + [M+H]+ + + + M+Proton + 200 + [M+H]+ + 1 + + + + + M+Proton-SN1-H2O+H + 10 + [M+H-SN1acyl-H2O]+ + 1 + 0 + + + M+Proton-SN2-H2O+H + 10 + [M+H-SN2acyl-H2O]+ + 1 + 0 + + + M+Proton-SN1+H + 10 + [M+H-SN1acyl]+ + 1 + 0 + + + M+Proton-SN2+H + 10 + [M+H-SN2acyl]+ + 1 + 0 + + + + + M+Proton-NL + C3H8NO6P + 999 + [M+H-C3H8NO6P]+ + 1 + + + + + PS + SL + [M+Na]+ + + + M+NaAdduct + 800 + [M+Na]+ + 1 + + + + + + M+NaAdduct-NL + C3H5NO2 + 300 + [M+Na-C3H5NO2]+ + 1 + + + M+NaAdduct-NL + C3H8NO6P + 700 + [M+Na-C3H8NO6P]+ + 1 + + + M+Proton-NL + C3H8NO6P + 300 + [M+H-C3H8NO6P]+ + 1 + + + PI+NaAdduct + C3H8NO6P + 999 + C3H8NO6PNa+ + 1 + + + + + diff --git a/src/Common/CommonStandard/Lipidomics/MsdialLipidModel.xml b/src/Common/CommonStandard/Lipidomics/MsdialLipidModel.xml index 460f80440..b462f1ede 100644 --- a/src/Common/CommonStandard/Lipidomics/MsdialLipidModel.xml +++ b/src/Common/CommonStandard/Lipidomics/MsdialLipidModel.xml @@ -36,7 +36,7 @@ OxPE - + PA PA @@ -104,7 +104,177 @@ OxPS - + + PT + PT + + 2 + + + 7 + 14 + 8 + + + + + PT + + + + EtherPG + PG + + + 2 + + + 6 + 13 + 8 + + + + EtherPG + + + + EtherLPG + LPG + + + 1 + 2 + + + 6 + 13 + 8 + + + + EtherLPG + + + + EtherPI + PI + + + 2 + + + 9 + 17 + 11 + + + + EtherPI + + + + EtherPS + PS + + + 2 + + + 6 + 12 + 8 + + + + + EtherPS + + + + MMPE + MMPE + + 2 + + + 6 + 14 + 6 + + + + + MMPE + + + + DMPE + DMPE + + 2 + + + 7 + 16 + 6 + + + + + DMPE + + + + bmPC + bmPC + + 2 + + + 9 + 20 + 6 + + + + + bmPC + + + + PMeOH + PMeOH + + 2 + + + 4 + 9 + 6 + + + + PMeOH + + + + PEtOH + PEtOH + + 2 + + + 5 + 11 + 6 + + + + PEtOH + + + LPC LPC @@ -122,7 +292,25 @@ LPC - + + LPCSN1 + LPC + + 1 + 2 + + + 8 + 18 + 6 + + + + + LPC + + + LPE LPE @@ -209,7 +397,42 @@ LPA - + + BisMeLPA + BisMeLPA + + 1 + 2 + + + 5 + 11 + 6 + + + + BisMeLPA + + + + GPNAE + GPNAE + + 1 + 1 + + + 5 + 13 + 6 + + + + + GPNAE + + + TG TG @@ -225,7 +448,23 @@ OxTG - + + EtherTG + TG + + + 3 + + + 3 + 5 + 3 + + + EtherTG + + + MG MG @@ -256,7 +495,166 @@ DG - + + EtherDG + DG + + + 2 + + + 3 + 6 + 3 + + + EtherDG + + + + MGMG + MGMG + + 1 + 2 + + + 9 + 16 + 8 + + + MGMG + + + + MGDG + MGDG + + 2 + + + 9 + 16 + 8 + + + MGDG + + + + EtherMGDG + MGDG + + + 2 + + + 9 + 16 + 8 + + + EtherMGDG + + + + DGMG + DGMG + + 1 + 2 + + + 15 + 26 + 13 + + + DGMG + + + + DGDG + DGDG + + 2 + + + 15 + 26 + 13 + + + DGDG + + + + EtherDGDG + DGDG + + + 2 + + + 15 + 26 + 13 + + + EtherDGDG + + + + SMGDG + SMGDG + + 2 + + + 9 + 16 + 11 + 1 + + + SMGDG + + + + EtherSMGDG + SMGDG + + + 2 + + + 9 + 16 + 11 + 1 + + + EtherSMGDG + + + + SQDG + SQDG + + 2 + + + 9 + 16 + 10 + 1 + + + SQDG + + + CAR CAR @@ -338,7 +736,73 @@ LDGTS - + + + DGCC + DGCC + + 2 + + + 10 + 19 + 6 + 1 + + + DGCC + + + + LDGCC + LDGCC + + 1 + 2 + + + 10 + 19 + 6 + 1 + + + LDGCC + + + + DGGA + DGGA + + 2 + + + 9 + 14 + 9 + + + DGGA + + + + DLCL + DLCL + + 2 + + + 9 + 20 + 13 + 2 + + + DLCL + + + + EtherLPC LPC @@ -373,7 +837,8 @@ EtherPC - + EtherOxPC + EtherLPE @@ -410,7 +875,8 @@ EtherPE - + EtherOxPE + BMP @@ -428,24 +894,310 @@ BMP - - GM3 - GM3 - - - 2 - - - 23 - 37 - 18 - 1 - - - GM3 - - - + + GM3 + GM3 + + + 2 + + + 23 + 37 + 18 + 1 + + + GM3 + + + + CerP + CerP + + + 2 + + + 0 + 1 + 3 + 1 + + + CerP + + + + PE_Cer + PE-Cer + + + 2 + + + 2 + 6 + 1 + 3 + 1 + + + + PE_Cer + + + + PI_Cer + PI-Cer + + + 2 + + + 6 + 11 + 8 + 1 + + + PI_Cer + + + + SL + SL + + + 2 + + + 0 + 3 + 1 + + + SL + + + + GD1a + GD1a + + + 2 + + + 48 + 77 + 36 + 3 + + + GD1a + + + + GD1b + GD1b + + + 2 + + + 48 + 77 + 36 + 3 + + + GD1b + + + + GD2 + GD2 + + + 2 + + + 42 + 67 + 31 + 3 + + + GD2 + + + + GD3 + GD3 + + + 2 + + + 34 + 54 + 26 + 2 + + + GD3 + + + + GM1 + GM1 + + + 2 + + + 37 + 60 + 28 + 2 + + + GM1 + + + + GQ1b + GQ1b + + + 2 + + + 70 + 111 + 52 + 5 + + + GQ1b + + + + GT1b + GT1b + + + 2 + + + 59 + 94 + 44 + 4 + + + GT1b + + + + NGcGM3 + NGcGM3 + + + 2 + + + 23 + 37 + 19 + 1 + + + NGcGM3 + + + + Ac2PIM1 + Ac2PIM1 + + 2 + + + 15 + 27 + 16 + 1 + + + Ac2PIM1 + + + + Ac2PIM2 + Ac2PIM2 + + 2 + + + 21 + 37 + 21 + 1 + + + Ac2PIM2 + + + + Ac3PIM2 + Ac3PIM2 + + 3 + + + 21 + 36 + 21 + 1 + + + Ac3PIM2 + + + + Ac4PIM2 + Ac4PIM2 + + 4 + + + 21 + 35 + 21 + 1 + + + Ac4PIM2 + + + + MIPC + MIPC + + + 2 + + + 12 + 21 + 13 + 1 + + + MIPC + + + SHexCer SHexCer @@ -762,4 +1514,332 @@ + + FA + FA + + 1 + + + 1 + 1 + + + FA + OxFA + + + + FAHFA + FAHFA + + 2 + + + 1 + + + FAHFA + + + + AAHFA + AAHFA + + 2 + + + 1 + + + FAHFA + + + + DMEDFA + DMEDFA + + 1 + + + 4 + 2 + 11 + + + DMEDFA + DMEDOxFA + + + + WE + WE + + + 2 + + + 2 + + + WE + + + + NAGly + NAGly + + 1 + + + 2 + 4 + 2 + 1 + + + NAGly + + + + NAGlySer + NAGlySer + + 1 + + + 5 + 9 + 4 + 2 + + + NAGlySer + + + + NAOrn + NAOrn + + 1 + + + 5 + 11 + 2 + 2 + + + NAOrn + + + + NATau + NATau + + 1 + + + 2 + 6 + 3 + 1 + 1 + + + + NATau + + + + NAPhe + NAPhe + + 1 + + + 9 + 10 + 2 + 1 + + + NAPhe + + + + NATryA + NATryA + + 1 + + + 10 + 11 + 2 + + + NATryA + + + + NA5HT + NA5HT + + 1 + + + 10 + 11 + 1 + 2 + + + NA5HT + + + + NASer + NASer + + 1 + + + 3 + 6 + 3 + 1 + + + NASer + + + + NAAla + NAAla + + 1 + + + 3 + 6 + 2 + 1 + + + NAAla + + + + NAGln + NAGln + + 1 + + + 5 + 9 + 3 + 2 + + + NAGln + + + + NALeu + NALeu + + 1 + + + 6 + 12 + 2 + 1 + + + NALeu + + + + NAVal + NAVal + + 1 + + + 5 + 10 + 2 + 1 + + + NAVal + + + + NAAnt + NAAnt + + 1 + + + 7 + 6 + 2 + 1 + + + NAAnt + + + + NAGABA + NAGABA + + 1 + + + 4 + 8 + 2 + 1 + + + NAGABA + + + + NAE + NAE + + 1 + + + 2 + 6 + 1 + 1 + + + NAE + + + + VAE + VAE + + 1 + + + 20 + 29 + 1 + 0 + + + VAE + + diff --git a/src/Common/CommonStandard/Lipidomics/NAGlySer_FAHFALipidParser.cs b/src/Common/CommonStandard/Lipidomics/NAGlySer_FAHFALipidParser.cs new file mode 100644 index 000000000..1045d3499 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/NAGlySer_FAHFALipidParser.cs @@ -0,0 +1,93 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class NAGlySer_FAHFALipidParser : ILipidParser + { + public string Target { get; } = "NAGlySer"; + + private static readonly NA_FAHFAChainParser chainsParser = new NA_FAHFAChainParser(); + public static readonly string Pattern = $"^NAGlySer\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 8, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGlySer, Skelton + chains.Mass, chains); + } + return null; + } + } + public class NA_FAHFAChainParser : TotalChainParser + { + private static readonly string CarbonPattern = @"(?\d+)"; + private static readonly string DoubleBondPattern = @"(?\d+)"; + private static readonly string OxidizedPattern = @";(?O(?\d+)?)"; + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly string OAcylPattern = $"\\(FA (?{AcylChainParser.Pattern})\\)"; + + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + public bool HasSphingosine { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 2; + private static readonly int capacity = 2; + private readonly bool hasSphingosine; + + public NA_FAHFAChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: false, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)"; + var molecularSpeciesLevelPattern = + $"(?(?{AcylChainsPattern})(?{OAcylPattern})?)"; + var positionLevelPattern = + $"(?(?{AcylChainsPattern})(?{OAcylPattern})?)"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + HasSphingosine = hasSphingosine; + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + else + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + } + return null; + } + } +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/NAGly_FAHFALipidParser.cs b/src/Common/CommonStandard/Lipidomics/NAGly_FAHFALipidParser.cs new file mode 100644 index 000000000..3c4c0781d --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/NAGly_FAHFALipidParser.cs @@ -0,0 +1,37 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class NAGly_FAHFALipidParser : ILipidParser + { + public string Target { get; } = "NAGly"; + + private static readonly NA_FAHFAChainParser chainsParser = new NA_FAHFAChainParser(); + public static readonly string Pattern = $"^NAGly\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 2, + MassDiffDictionary.HydrogenMass * 3, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAGly, Skelton + chains.Mass, chains); + } + return null; + } + } +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/NAOrn_FAHFALipidParser.cs b/src/Common/CommonStandard/Lipidomics/NAOrn_FAHFALipidParser.cs new file mode 100644 index 000000000..a718102e5 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/NAOrn_FAHFALipidParser.cs @@ -0,0 +1,37 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class NAOrn_FAHFALipidParser : ILipidParser + { + public string Target { get; } = "NAOrn"; + + private static readonly NA_FAHFAChainParser chainsParser = new NA_FAHFAChainParser(); + public static readonly string Pattern = $"^NAOrn\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 5, + MassDiffDictionary.HydrogenMass * 10, + MassDiffDictionary.OxygenMass * 2, + MassDiffDictionary.NitrogenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.NAOrn, Skelton + chains.Mass, chains); + } + return null; + } + } +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/DMEDFALipidParser.cs b/src/Common/CommonStandard/Lipidomics/NATryA_FAHFALipidParser.cs similarity index 62% rename from src/Common/CommonStandard/Lipidomics/DMEDFALipidParser.cs rename to src/Common/CommonStandard/Lipidomics/NATryA_FAHFALipidParser.cs index 31d1978d9..ff3778440 100644 --- a/src/Common/CommonStandard/Lipidomics/DMEDFALipidParser.cs +++ b/src/Common/CommonStandard/Lipidomics/NATryA_FAHFALipidParser.cs @@ -1,23 +1,25 @@ using CompMs.Common.Enum; using CompMs.Common.FormulaGenerator.DataObj; +using System.Collections.Generic; using System.Linq; using System.Text.RegularExpressions; namespace CompMs.Common.Lipidomics { - public class DMEDFALipidParser : ILipidParser + public class NATryA_FAHFALipidParser : ILipidParser { + public string Target { get; } = "NATryA"; + + private static readonly NA_FAHFAChainParser chainsParser = new NA_FAHFAChainParser(); + public static readonly string Pattern = $"^NATryA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + private static readonly double Skelton = new[] { - MassDiffDictionary.CarbonMass * 4, + MassDiffDictionary.CarbonMass * 10, + MassDiffDictionary.HydrogenMass * 10, MassDiffDictionary.NitrogenMass * 2, - MassDiffDictionary.HydrogenMass * 11, }.Sum(); - public string Target { get; } = "DMEDFA"; - - private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); - public static readonly string Pattern = $"^DMEDFA\\s*(?{chainsParser.Pattern})$"; - private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); public ILipid Parse(string lipidStr) { @@ -26,10 +28,9 @@ public ILipid Parse(string lipidStr) { var group = match.Groups; var chains = chainsParser.Parse(group["sn"].Value); - return new Lipid(LbmClass.DMEDFA, Skelton + chains.Mass, chains); + return new Lipid(LbmClass.NATryA, Skelton + chains.Mass, chains); } return null; } - } -} +} \ No newline at end of file diff --git a/src/Common/CommonStandard/Lipidomics/PCCidSpectrumGenerator.cs b/src/Common/CommonStandard/Lipidomics/PCCidSpectrumGenerator.cs new file mode 100644 index 000000000..b1916be99 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/PCCidSpectrumGenerator.cs @@ -0,0 +1,157 @@ +using CompMs.Common.Components; +using CompMs.Common.DataObj.Property; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text; + +namespace CompMs.Common.Lipidomics { + public sealed class PCCidSpectrumGenerator { + + private static readonly double H2O = new[] + { + MassDiffDictionary.HydrogenMass * 2, + MassDiffDictionary.OxygenMass, + }.Sum(); + + private static readonly double C = MassDiffDictionary.CarbonMass; + private static readonly double H = MassDiffDictionary.HydrogenMass; + private static readonly double N = MassDiffDictionary.NitrogenMass; + private static readonly double O = MassDiffDictionary.OxygenMass; + private static readonly double S = MassDiffDictionary.SulfurMass; + private static readonly double P = MassDiffDictionary.PhosphorusMass; + private static readonly double Proton = MassDiffDictionary.ProtonMass; + private static readonly double Electron = MassDiffDictionary.HydrogenMass - MassDiffDictionary.ProtonMass; + private static readonly double HCOO = H * 2.0 + C * 1 + O * 2.0 - Proton; + private static readonly double CH3COO = H * 4.0 + C * 2 + O * 2.0 - Proton; + private static readonly double Na = 22.98976928 - Electron; + + + private PCCidSpectrumGenerator() { } + public static List Generate(Lipid lipid, AdductIon adduct) { + var peaks = new List(); + switch (adduct.AdductIonName) { + case "[M+H]+": + var M = lipid.Mass; + var chains = lipid.Chains.GetDeterminedChains(); + var SN1 = chains[0].Mass; + var SN2 = chains[1].Mass; + + // chain ions + peaks.Add(new SpectrumPeak(M - SN1 + H + Proton, 50, "M-SN1+H+Proton")); + peaks.Add(new SpectrumPeak(M - SN2 + H + Proton, 50, "M-SN2+H+Proton")); + peaks.Add(new SpectrumPeak(M - SN1 - H2O + H + Proton, 50, "M-SN1-H2O+H+Proton")); + peaks.Add(new SpectrumPeak(M - SN2 - H2O + H + Proton, 50, "M-SN2-H2O+H+Proton")); + + // precursors + peaks.Add(new SpectrumPeak(M + Proton, 300, "[M+H]+")); + + // class ions + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + C * 5 + H * 14 + O * 4 + N * 1 + P * 1 + Proton + ), 999, "C5H15NO4P+")); + return peaks; + + case "[M+Na]+": + M = lipid.Mass; + + // precursors + peaks.Add(new SpectrumPeak(M + Na, 999, "[M+Na]+")); + + // class ions + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + M + Na - (C * 3 + H * 9 + N * 1) + ), 500, "[M+Na-C3H9N]+")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + M + Na - (C * 5 + H * 14 + O * 4 + N * 1 + P * 1) + ), 600, "[M+Na-C5H14NO4P]+")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + M + Proton - (C * 5 + H * 15 + O * 4 + N * 1 + P * 1) + ), 400, "[M+H-C5H15NO4P]+")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + C * 5 + H * 11 + N * 1 + Proton + ), 100, "C5H12N+")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + C * 2 + H * 6 + O * 4 + N * 1 + P * 1 + Na + ), 400, "C2H5O4PNa+")); + + return peaks; + + case "[M+HCOO]-": + + M = lipid.Mass; + chains = lipid.Chains.GetDeterminedChains(); + SN1 = chains[0].Mass; + SN2 = chains[1].Mass; + + // chain ions + peaks.Add(new SpectrumPeak(SN1 - Proton, 600, "SN1-H")); + peaks.Add(new SpectrumPeak(SN2 - Proton, 600, "SN1-H")); + peaks.Add(new SpectrumPeak(M - SN1 - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN1")); + peaks.Add(new SpectrumPeak(M - SN1 - H2O - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN1-H2O")); + peaks.Add(new SpectrumPeak(M - SN2 - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN2")); + peaks.Add(new SpectrumPeak(M - SN2 - H2O - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN2-H2O")); + + // precursors + peaks.Add(new SpectrumPeak(M + HCOO, 999, "[M+HCOO]-")); + + // class ions + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + M - (C * 1 + H * 2 + Proton * 1) + ), 999, "[M-CH3]-")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + C * 7 + H * 15 + O * 5 + N * 1 + P * 1 + Electron * 1 + ), 100, "C7H15NO5P-")); + + return peaks; + + case "[M+CH3COO]-": + + M = lipid.Mass; + chains = lipid.Chains.GetDeterminedChains(); + SN1 = chains[0].Mass; + SN2 = chains[1].Mass; + + // chain ions + peaks.Add(new SpectrumPeak(SN1 - Proton, 600, "SN1-H")); + peaks.Add(new SpectrumPeak(SN2 - Proton, 600, "SN1-H")); + peaks.Add(new SpectrumPeak(M - SN1 - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN1")); + peaks.Add(new SpectrumPeak(M - SN1 - H2O - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN1-H2O")); + peaks.Add(new SpectrumPeak(M - SN2 - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN2")); + peaks.Add(new SpectrumPeak(M - SN2 - H2O - (C * 1 + H * 2 + Proton * 1), 50, "M-CH3-SN2-H2O")); + + // precursors + peaks.Add(new SpectrumPeak(M + CH3COO, 999, "[M+CH3COO]-")); + + // class ions + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + M - (C * 1 + H * 2 + Proton * 1) + ), 999, "[M-CH3]-")); + + peaks.Add(new SpectrumPeak( + adduct.ConvertToMz( + C * 7 + H * 15 + O * 5 + N * 1 + P * 1 + Electron * 1 + ), 100, "C7H15NO5P-")); + + return peaks; + + default: return null; + } + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/PimsLipidParser.cs b/src/Common/CommonStandard/Lipidomics/PimsLipidParser.cs new file mode 100644 index 000000000..0f94e3d3e --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/PimsLipidParser.cs @@ -0,0 +1,73 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class PimsLipidParser : ILipidParser + { + public string Target { get; } = "Ac"; + + public static readonly string ClassPattern = $"^Ac(?\\d)PIM(?\\d)\\s*({AcylChainParser.Pattern}_?)+$"; + private static readonly Regex classPattern = new Regex(ClassPattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 9, + MassDiffDictionary.HydrogenMass * 19, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.PhosphorusMass, + }.Sum(); + + private static readonly double Suger = new[] + { + MassDiffDictionary.CarbonMass * 6, + MassDiffDictionary.HydrogenMass * 11, + MassDiffDictionary.OxygenMass * 5, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var classMatch = classPattern.Match(lipidStr); + if (classMatch.Success) + { + var group = classMatch.Groups; + var suger = int.Parse(classMatch.Groups["suger"].Value); + var chaincount = int.Parse(classMatch.Groups["chaincount"].Value); + TotalChainParser chainsParser = TotalChainParser.BuildParser(chaincount); + string Pattern = $"^Ac(?\\d)PIM(?\\d)\\s*(?{chainsParser.Pattern})$"; + Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + var match = pattern.Match(lipidStr); + if (match.Success) + { + var chaingroup = match.Groups; + var chains = chainsParser.Parse(chaingroup["sn"].Value); + var mass = Skelton + chains.Mass + Suger * suger - MassDiffDictionary.HydrogenMass * (suger + chaincount); + if (chaincount == 2 && suger == 1) + { + return new Lipid(LbmClass.Ac2PIM1, mass, chains); + } + else if (chaincount == 2 && suger == 2) + { + return new Lipid(LbmClass.Ac2PIM2, mass, chains); + } + else if (chaincount == 3 && suger == 2) + { + return new Lipid(LbmClass.Ac3PIM2, mass, chains); + } + else if (chaincount == 4 && suger == 2) + { + return new Lipid(LbmClass.Ac4PIM2, mass, chains); + } + } + return null; + + } + return null; + + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/SteroidalLipidParser.cs b/src/Common/CommonStandard/Lipidomics/SteroidalLipidParser.cs new file mode 100644 index 000000000..d1e3ee1f7 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/SteroidalLipidParser.cs @@ -0,0 +1,1906 @@ +using Accord.Math; +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class DCAELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 24:1;O4\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 39, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GDCAELipidParser : ILipidParser + { + public string Target { get; } = "BA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^BA 24:1;O4;G\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 42, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GDCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class GLCAELipidParser : ILipidParser + { + public string Target { get; } = "BA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^BA 24:1;O3;G\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 42, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.GLCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class TDCAELipidParser : ILipidParser + { + public string Target { get; } = "BA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^BA 24:1;O4;T\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 44, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.TDCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class TLCAELipidParser : ILipidParser + { + public string Target { get; } = "BA"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^BA 24:1;O3;T\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 44, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.TLCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class KLCAELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 24:2;O4\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 37, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.KLCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class KDCAELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 24:2;O5\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 37, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.KDCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class LCAELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 24:1;O3\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 39, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.LCAE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class BRSELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 28:2\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.BRSE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CASELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 28:1\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 47, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CASE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SISELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 29:1\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 49, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SISE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class STSELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 29:2\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 47, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.STSE, Skelton + chains.Mass, chains); + } + return null; + } + } + + + + public class EGSELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 28:3\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.EGSE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DEGSELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 28:4\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 41, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DEGSE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class DSMSELipidParser : ILipidParser + { + public string Target { get; } = "SE"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SE 27:2\\/\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.DSMSE, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AHexCSLipidParser : ILipidParser + { + public string Target { get; } = "ASG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^ASG 27:1;O;Hex;FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 33, + MassDiffDictionary.HydrogenMass * 55, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.AHexCS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AHexBRSLipidParser : ILipidParser + { + public string Target { get; } = "ASG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^ASG 28:2;O;Hex;FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 34, + MassDiffDictionary.HydrogenMass * 55, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.AHexBRS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AHexCASLipidParser : ILipidParser + { + public string Target { get; } = "ASG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^ASG 28:1;O;Hex;FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 34, + MassDiffDictionary.HydrogenMass * 57, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.AHexCAS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AHexSISLipidParser : ILipidParser + { + public string Target { get; } = "ASG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^ASG 29:1;O;Hex;FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 59, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.AHexSIS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class AHexSTSLipidParser : ILipidParser + { + public string Target { get; } = "ASG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^ASG 29:2;O;Hex;FA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 57, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.AHexSTS, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CSLPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SG 27:1;O;Hex;LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 62, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CSLPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class BRSLPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SG 28:2;O;Hex;LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 62, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.BRSLPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CASLPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SG 28:1;O;Hex;LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 64, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CASLPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SISLPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SG 29:1;O;Hex;LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 66, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SISLPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class STSLPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(1); + public static readonly string Pattern = $"^SG 29:2;O;Hex;LPA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 64, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.STSLPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CSPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SG 27:1;O;Hex;PA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 61, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CSPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class BRSPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SG 28:2;O;Hex;PA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 61, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.BRSPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class CASPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SG 28:1;O;Hex;PA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 63, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.CASPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class SISPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SG 29:1;O;Hex;PA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 65, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.SISPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class STSPHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + + private static readonly TotalChainParser chainsParser = TotalChainParser.BuildParser(2); + public static readonly string Pattern = $"^SG 29:2;O;Hex;PA\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex pattern = new Regex(Pattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 63, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = pattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + return new Lipid(LbmClass.STSPHex, Skelton + chains.Mass, chains); + } + return null; + } + } + + public class BA_ST_LipidParser : ILipidParser + { + public string Target { get; } = "ST"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "ST 24:1;O5"://CA,MCA,HCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 24:1;O4"://DCA,HDCA,UDCA,CDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 24:1;O3"://LCA,ILCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 3, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 24:2;O4"://7KLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 38, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BileAcid, Skelton, chain); + } + } + + public class BALipidParser : ILipidParser + { + public string Target { get; } = "BA"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "BA 24:1;O5;G"://GCA,GHCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O4;G"://GDCA,GUDCA,GCDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O3;G"://GLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O5;T"://TCA,TMCA,THCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 7, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O4;T"://TDCA,TUDCA,TCDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O3;T"://TLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 5, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BileAcid, Skelton, chain); + } + } + public class BAHex_ST_LipidParser : ILipidParser + { + public string Target { get; } = "SG"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "SG 24:1;O3;Hex"://LCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 24:2;O4;Hex"://7KLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 24:1;O4;Hex"://DCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 24:1;O5;Hex"://CA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 10, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BAHex, Skelton, chain); + } + } + + public class BAHexLipidParser : ILipidParser + { + public string Target { get; } = "BA"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "BA 24:1;O3;G;Hex"://GLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 53, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O4;G;Hex"://GDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 53, + MassDiffDictionary.OxygenMass * 10, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O5;G;Hex"://GCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 53, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "BA 24:1;O3;T;Hex"://TLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 55, + MassDiffDictionary.OxygenMass * 10, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O4;T;Hex"://TDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 55, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O5;T;Hex"://TCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 32, + MassDiffDictionary.HydrogenMass * 55, + MassDiffDictionary.OxygenMass * 12, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BAHex, Skelton, chain); + } + } + + public class BASulfate_ST_LipidParser : ILipidParser + { + public string Target { get; } = "ST"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "ST 24:1;O3;S"://LCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 24:1;O4;S"://DCA,HDCA,CDCA,UDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 7, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 24:1;O5;S"://CA,MCA,HCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 40, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 24:2;O4;S"://7KLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 24, + MassDiffDictionary.HydrogenMass * 38, + MassDiffDictionary.OxygenMass * 7, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BASulfate, Skelton, chain); + } + } + + public class BASulfateLipidParser : ILipidParser + { + public string Target { get; } = "BA"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "BA 24:1;O3;G;S"://GLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 7, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O4;G;S"://GDCA,GUDCA,GCDCA,GHDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O5;G;S"://GCA,GHCA, MCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 43, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "BA 24:1;O3;T;S"://TLCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 2, + }.Sum(); + break; + case "BA 24:1;O4;T;S"://TDCA,TUDCA,TCDCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 2, + }.Sum(); + break; + case "BA 24:1;O5;T;S"://TCA,TMCA,THCA + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 26, + MassDiffDictionary.HydrogenMass * 45, + MassDiffDictionary.OxygenMass * 10, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 2, + }.Sum(); + break; + + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.BASulfate, Skelton, chain); + } + } + + + public class STLipidParser : ILipidParser + { + public string Target { get; } = "ST"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "ST 27:1;O"://Cholesterol + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 46, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 27:0;O"://Cholestan + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:2;O"://BRS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 46, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:1;O"://CAS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 29:2;O"://STS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 29:1;O"://SIS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 27:2;O"://DSMS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 44, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:3;O"://EGS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 44, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:4;O"://DEGS + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 42, + MassDiffDictionary.OxygenMass * 1, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.ST, Skelton, chain); + } + } + public class SHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "SG 27:1;O;Hex"://Cholesterol_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 33, + MassDiffDictionary.HydrogenMass * 56, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:2;O;Hex"://BRS_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 34, + MassDiffDictionary.HydrogenMass * 56, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:1;O;Hex"://CAS_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 34, + MassDiffDictionary.HydrogenMass * 58, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:1;O;Hex"://SIS_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 60, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:2;O;Hex"://STS_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 58, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 27:0;O;Hex"://Cholestan_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 33, + MassDiffDictionary.HydrogenMass * 58, + MassDiffDictionary.OxygenMass * 6, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.SHex, Skelton, chain); + } + } + public class SPELipidParser : ILipidParser + { + public string Target { get; } = "ST"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "ST 27:1;O;PE"://Cholesterol_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 52, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:2;O;PE"://BRS_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 52, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 28:1;O;PE"://CAS_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 54, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 29:1;O;PE"://SIS_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 31, + MassDiffDictionary.HydrogenMass * 56, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 29:2;O;PE"://STS_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 31, + MassDiffDictionary.HydrogenMass * 54, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "ST 27:0;O;PE"://Cholestan_PE + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 54, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.SPE, Skelton, chain); + } + } + + public class SPEHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "SG 27:1;O;Hex;PE"://Cholesterol_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 62, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:2;O;Hex;PE"://BRS_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 62, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:1;O;Hex;PE"://CAS_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 64, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:1;O;Hex;PE"://SIS_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 66, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:2;O;Hex;PE"://STS_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 64, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 27:0;O;Hex;PE"://Cholestan_PE_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 35, + MassDiffDictionary.HydrogenMass * 64, + MassDiffDictionary.OxygenMass * 9, + MassDiffDictionary.NitrogenMass * 1, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.SPEHex, Skelton, chain); + } + } + + public class SPGHexLipidParser : ILipidParser + { + public string Target { get; } = "SG"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "SG 27:1;O;Hex;PG"://Cholesterol_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 63, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:2;O;Hex;PG"://BRS_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 63, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 28:1;O;Hex;PG"://CAS_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 37, + MassDiffDictionary.HydrogenMass * 65, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:1;O;Hex;PG"://SIS_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 67, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 29:2;O;Hex;PG"://STS_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 38, + MassDiffDictionary.HydrogenMass * 65, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + case "SG 27:0;O;Hex;PG"://Cholestan_PG_Hex + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 36, + MassDiffDictionary.HydrogenMass * 65, + MassDiffDictionary.OxygenMass * 11, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 1, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.SPGHex, Skelton, chain); + } + } + + public class SSulfateLipidParser : ILipidParser + { + public string Target { get; } = "ST"; + double Skelton; + + public ILipid Parse(string lipidStr) + { + switch (lipidStr) + { + case "ST 27:1;O;S"://Cholesterol_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 46, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 28:2;O;S"://BRS_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 46, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 28:1;O;S"://CAS_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 28, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 29:1;O;S"://SIS_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 29:2;O;S"://STS_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + case "ST 27:0;O;S"://Cholestan_Sulfate + Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 48, + MassDiffDictionary.OxygenMass * 4, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 1, + }.Sum(); + break; + default: + return null; + } + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.SSulfate, Skelton, chain); + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/TG_ESTLipidParser.cs b/src/Common/CommonStandard/Lipidomics/TG_ESTLipidParser.cs new file mode 100644 index 000000000..f8817f1f1 --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/TG_ESTLipidParser.cs @@ -0,0 +1,147 @@ +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + + public class TG_ESTLipidParser : ILipidParser + { + public string Target { get; } = "TG"; + + private static readonly TG_ESTChainParser chainsParser = new TG_ESTChainParser(); + private static readonly string TgEstPattern = $"^TG\\s*(?{chainsParser.Pattern})$"; + private static readonly Regex tgEstpattern = new Regex(TgEstPattern, RegexOptions.Compiled); + + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 4, + MassDiffDictionary.OxygenMass * 3, + }.Sum(); + + private static readonly double SkeltonSub = new[] + { + MassDiffDictionary.CarbonMass * 3, + MassDiffDictionary.HydrogenMass * 6, + MassDiffDictionary.OxygenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var match = tgEstpattern.Match(lipidStr); + if (match.Success) + { + var group = match.Groups; + var chains = chainsParser.Parse(group["sn"].Value); + if (chains is TotalChain) + { + return new Lipid(LbmClass.TG_EST, SkeltonSub + chains.Mass, chains); + } + else + { + return new Lipid(LbmClass.TG_EST, Skelton + chains.Mass, chains); + } + } + return null; + } + } + + public class TG_ESTChainParser : TotalChainParser + { + private static readonly string CarbonPattern = @"(?\d+)"; + private static readonly string DoubleBondPattern = @"(?\d+)"; + private static readonly string OxidizedPattern = @";(?O(?\d+)?)"; + private static readonly string AcylChainsPattern = $"(?{AcylChainParser.Pattern})?"; + private static readonly string FahfaAcylChainsPattern = $"(\\(FA\\s*{AcylChainsPattern}\\))?"; + + private static readonly AcylChainParser AcylParser = new AcylChainParser(); + + + private static readonly string TgEstChainsPattern = $"({AcylChainsPattern})({FahfaAcylChainsPattern})?"; + public int ChainCount { get; } + public int Capacity { get; } + public string Pattern { get; } + private readonly Regex Expression; + + private static readonly int chainCount = 4; + private static readonly int capacity = 4; + + public TG_ESTChainParser() + : base(chainCount: chainCount, capacity: capacity, hasSphingosine: false, hasEther: false, atLeastSpeciesLevel: false) + { + ChainCount = chainCount; + Capacity = capacity; + var submolecularLevelPattern = $"(?{CarbonPattern}:{DoubleBondPattern}({OxidizedPattern})?)"; + var molecularSpeciesLevelPattern = + $@"(?({TgEstChainsPattern})([_]{TgEstChainsPattern}){{{ChainCount - 2}}})"; + var positionLevelPattern = + $@"(?({TgEstChainsPattern})([/]{TgEstChainsPattern}){{{ChainCount - 2}}})"; + + var totalPattern = new[] { positionLevelPattern, molecularSpeciesLevelPattern, submolecularLevelPattern }; + Pattern = string.Join("|", totalPattern); + Expression = new Regex(Pattern, RegexOptions.Compiled); + } + + public new ITotalChain Parse(string lipidStr) + { + var match = Expression.Match(lipidStr); + if (match.Success) + { + var groups = match.Groups; + if (groups["PositionLevel"].Success) + { + var chains = ParsePositionLevelChains(groups); + return chains; + } + else if (groups["MolecularSpeciesLevel"].Success) + { + var chainStrs = match.Groups["MolecularSpeciesLevel"].Value.Split('_'); + //var chains = ParseMolecularSpeciesLevelChains(groups); + var chains = ParseMslChainsFromStrings(chainStrs); + return chains; + } + else if (groups["TotalChain"].Success) + { + return ParseTotalChains(groups, ChainCount); + } + } + return null; + } + + private ITotalChain ParseMslChainsFromStrings(string[] chainStrs) + { + var chains = new List(); + var fahfaChains = new List(); + foreach (var chainStr in chainStrs) + { + string baseChain = chainStr; + string faChain = null; + + var faMatch = Regex.Match(chainStr, @"^(?
.+?)\(FA\s*(?.+?)\)$"); + if (faMatch.Success) + { + baseChain = faMatch.Groups["main"].Value; + faChain = faMatch.Groups["fa"].Value; + + var mainParsed = AcylParser.Parse(baseChain); + var faParsed = AcylParser.Parse(faChain); + fahfaChains.Add(mainParsed); + fahfaChains.Add(faParsed); + } + else + { + var parsed = AcylParser.Parse(baseChain); + chains.Add(parsed); + } + } + chains.AddRange(fahfaChains); + return new PositionLevelChains(chains.ToArray()); // Need to fix the order of Chain. The last two are fahfa chains. + } + + } +} + diff --git a/src/Common/CommonStandard/Lipidomics/TotalChainParser.cs b/src/Common/CommonStandard/Lipidomics/TotalChainParser.cs index 337fa7b4a..92d3c81e5 100644 --- a/src/Common/CommonStandard/Lipidomics/TotalChainParser.cs +++ b/src/Common/CommonStandard/Lipidomics/TotalChainParser.cs @@ -39,7 +39,7 @@ public static TotalChainParser BuildCeramideParser(int chainCount) { return new TotalChainParser(chainCount, chainCount, true, false, false); } - private TotalChainParser(int chainCount, int capacity, bool hasSphingosine, bool hasEther, bool atLeastSpeciesLevel) { + protected TotalChainParser(int chainCount, int capacity, bool hasSphingosine, bool hasEther, bool atLeastSpeciesLevel) { ChainCount = chainCount; Capacity = capacity; var submolecularLevelPattern = hasEther @@ -54,7 +54,7 @@ private TotalChainParser(int chainCount, int capacity, bool hasSphingosine, bool ? $"(?(?{SphingoChainParser.Pattern})/({ChainsPattern}/?){{{Capacity-1}}})" : hasEther ? $"(?({ChainsPattern}/?){{{Capacity}}})" - : $"(?({AcylChainsPattern}/?){{{Capacity}}})"; + : $"(?({AcylChainsPattern}[/\\)]?){{{Capacity}}})"; if (Capacity == 1) { var postionLevelExpression = new Regex(positionLevelPattern, RegexOptions.Compiled); Pattern = positionLevelPattern; @@ -106,7 +106,7 @@ public ITotalChain Parse(string lipidStr) { return null; } - private PositionLevelChains ParsePositionLevelChains(GroupCollection groups) { + protected PositionLevelChains ParsePositionLevelChains(GroupCollection groups) { var matches = groups["Chain"].Captures.Cast().ToArray(); if (HasSphingosine) { if (SphingoParser.Parse(matches[0].Value) is IChain sphingo) { @@ -125,14 +125,14 @@ private PositionLevelChains ParsePositionLevelChains(GroupCollection groups) { } - private MolecularSpeciesLevelChains ParseMolecularSpeciesLevelChains(GroupCollection groups) { + protected MolecularSpeciesLevelChains ParseMolecularSpeciesLevelChains(GroupCollection groups) { return new MolecularSpeciesLevelChains( groups["Chain"].Captures.Cast() .Select(c => AlkylParser.Parse(c.Value) ?? AcylParser.Parse(c.Value)) .ToArray()); } - private TotalChain ParseTotalChains(GroupCollection groups, int chainCount) { + protected TotalChain ParseTotalChains(GroupCollection groups, int chainCount) { var carbon = int.Parse(groups["carbon"].Value); var db = int.Parse(groups["db"].Value); var ox = !groups["ox"].Success ? 0 : !groups["oxnum"].Success ? 1 : int.Parse(groups["oxnum"].Value); diff --git a/src/Common/CommonStandard/Lipidomics/VitDLipidParser.cs b/src/Common/CommonStandard/Lipidomics/VitDLipidParser.cs new file mode 100644 index 000000000..fe5cef45f --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/VitDLipidParser.cs @@ -0,0 +1,28 @@ +using Accord.Math; +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + + public class VitDLipidParser : ILipidParser + { + public string Target { get; } = "25-hydroxycholecalciferol"; + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 27, + MassDiffDictionary.HydrogenMass * 44, + MassDiffDictionary.OxygenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.Vitamin_D, Skelton, chain); + } + } +} diff --git a/src/Common/CommonStandard/Lipidomics/VitELipidParser.cs b/src/Common/CommonStandard/Lipidomics/VitELipidParser.cs new file mode 100644 index 000000000..012a9a65c --- /dev/null +++ b/src/Common/CommonStandard/Lipidomics/VitELipidParser.cs @@ -0,0 +1,28 @@ +using Accord.Math; +using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; +using System; +using System.Collections.Generic; +using System.Linq; +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics +{ + public class VitELipidParser : ILipidParser + { + public string Target { get; } = "Tocopherol"; + private static readonly double Skelton = new[] + { + MassDiffDictionary.CarbonMass * 29, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 2, + }.Sum(); + + public ILipid Parse(string lipidStr) + { + var chain = new TotalChain(0, 0, 0, 0, 0, 0); + return new Lipid(LbmClass.Vitamin_E, Skelton, chain); + } + } + +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Shipped.md b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Shipped.md new file mode 100644 index 000000000..60b59dd99 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Shipped.md @@ -0,0 +1,3 @@ +; Shipped analyzer releases +; https://github.com/dotnet/roslyn-analyzers/blob/main/src/Microsoft.CodeAnalysis.Analyzers/ReleaseTrackingAnalyzers.Help.md + diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Unshipped.md b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Unshipped.md new file mode 100644 index 000000000..ddb324dda --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/AnalyzerReleases.Unshipped.md @@ -0,0 +1,2 @@ +; Unshipped analyzer release +; https://github.com/dotnet/roslyn-analyzers/blob/main/src/Microsoft.CodeAnalysis.Analyzers/ReleaseTrackingAnalyzers.Help.md \ No newline at end of file diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.csproj b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.csproj new file mode 100644 index 000000000..13fe7b1a7 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.csproj @@ -0,0 +1,31 @@ + + + + netstandard2.0 + true + enable + enable + 12 + true + cs + true + false + + + + + + + + + + + + + + + + + + + diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.props b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.props new file mode 100644 index 000000000..d71a5457a --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/CompMs.Common.Lipidomics.SourceGenerator.props @@ -0,0 +1,8 @@ + + + + + + + + diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Context.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Context.cs new file mode 100644 index 000000000..868e17676 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Context.cs @@ -0,0 +1,120 @@ +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class Context { + private readonly static Regex _snRegex, _acylRegex, _alkylRegex, _sphingoRegex; + + private readonly Dictionary _constants; + private readonly Dictionary _vars; + + static Context() { + _snRegex = new Regex(@"SN\d+", RegexOptions.Compiled); + _acylRegex = new Regex(@"Acyl(\d+)*", RegexOptions.Compiled); + _alkylRegex = new Regex(@"Alkyl(\d+)*", RegexOptions.Compiled); + _sphingoRegex = new Regex(@"Sph(\d+)*", RegexOptions.Compiled); + } + + public Context((string Symbol, string Value)[] constants) { + _constants = constants.ToDictionary(p => p.Symbol, p => p.Value); + _vars = []; + } + + public RegisterHandle CreateRegisterHandle() { + return new RegisterHandle(this); + } + + public void Register(SubVar var) { + _vars[var.Name] = var; + } + + public string Resolve(Sentence sentence) { + return string.Join( + " + ", + sentence.Terms.Select(p => p.Item2 == 1 + ? $"({Resolve(p.Item1)})" + : $"({Resolve(p.Item1)}) * {p.Item2}") + ); + } + + public string Resolve(Term term) { + if (FormulaStringParser.IsMarkupFormula(term.Raw, [.. _constants.Keys])) { + var dict = FormulaStringParser.ParseMarkupFormula(term.Raw); + return ConstructFormula(dict); + } + if (IsSpecialTerm(term)) { + return term.Raw; + } + if (double.TryParse(term.Raw, out _)) { + return term.Raw; + } + + if (_vars.TryGetValue(term.Raw, out var subVar)) { + if (string.IsNullOrEmpty(subVar.Resolved)) { + subVar.Resolved = Resolve(subVar.Sentence); + } + return subVar.Resolved; + } + + if (FormulaStringParser.CanConvertToFormulaDictionary(term.Raw)) { + var dict = FormulaStringParser.ConvertToFormulaDictionary(term.Raw); + return ConstructFormula(dict); + } + + if (_constants.TryGetValue(term.Raw, out var val)) { + return $"({val})"; + } + + throw new InvalidOperationException($"Cannot resolve term: {term.Raw}."); + } + + private string ConstructFormula(Dictionary dict) { + var results = new List(); + foreach (var kvp in dict) { + var (symbol, number) = (kvp.Key, kvp.Value); + if (_constants.ContainsKey(symbol)) { + results.Add(number == 1 ? symbol : $"{symbol} * {number}"); + } + else { + throw new InvalidOperationException($"Cannot resolve term: {symbol}."); + } + } + return string.Join(" + ", results); + } + + public string[] GetConstants() => [.. _constants.Keys]; + + private bool IsSpecialTerm(Term term) { + return term.Raw == "M" + || _snRegex.IsMatch(term.Raw) + || _acylRegex.IsMatch(term.Raw) + || _alkylRegex.IsMatch(term.Raw) + || _sphingoRegex.IsMatch(term.Raw); + } + + public class RegisterHandle(Context ctx) : IDisposable + { + private readonly Context ctx = ctx; + private readonly Dictionary _prevs = []; + + public void Register(SubVar var) { + if (!ctx._vars.TryGetValue(var.Name, out var prev)) { + prev = null; + } + ctx._vars[var.Name] = var; + _prevs[var.Name] = prev; + } + + public void Dispose() { + foreach (var kvp in _prevs) { + if (kvp.Value is null) { + ctx._vars.Remove(kvp.Key); + } + else { + ctx._vars[kvp.Key] = kvp.Value; + } + } + _prevs.Clear(); + } + } +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaSentenceParser.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaSentenceParser.cs new file mode 100644 index 000000000..acc0262ce --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaSentenceParser.cs @@ -0,0 +1,71 @@ +using System.Text.RegularExpressions; + +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class FormulaSentenceParser +{ + private static readonly Regex _termRegex, _sentenceRegex; + + static FormulaSentenceParser() + { + var term = @"(?[+-]?)\s*(?:(?\d*)(?[A-Za-z][A-Za-z0-9]*)|(?\d*\.?\d+))(?:/(?\d+))?"; + var sentence = $@"^\s*({term})(\s*{term})*\s*$"; + + _termRegex = new Regex(term, RegexOptions.Compiled); + _sentenceRegex = new Regex(sentence, RegexOptions.Compiled); + } + + public Sentence? Parse(string value) + { + if (FormulaStringParser.IsMarkupFormula(value)) + { + return new Sentence { Raw = value, Terms = [(new Term { Raw = value }, 1)] }; + } + if (!_sentenceRegex.IsMatch(value)) return null; + + var result = new List<(Term, double)>(); + + foreach (Match match in _termRegex.Matches(value)) + { + var sign = string.IsNullOrEmpty(match.Groups["sign"].Value) ? "+" : match.Groups["sign"].Value; + + // 元の数字 + double factor = 1; + + if (!string.IsNullOrEmpty(match.Groups["element"].Value)) + { + var numStr = match.Groups["count"].Value; + factor = string.IsNullOrEmpty(numStr) ? 1 : int.Parse(numStr); + factor = double.Parse(sign + factor.ToString()); + // divisor があれば割る + if (!string.IsNullOrEmpty(match.Groups["divisor"].Value)) + { + factor = factor / double.Parse(match.Groups["divisor"].Value); + } + result.Add((new Term { Raw = match.Groups["element"].Value }, factor)); + } + else if (!string.IsNullOrEmpty(match.Groups["number"].Value)) + { + factor = double.Parse(sign + "1"); + if (!string.IsNullOrEmpty(match.Groups["divisor"].Value)) + { + factor = (factor / double.Parse(match.Groups["divisor"].Value)); + } + result.Add((new Term { Raw = match.Groups["number"].Value }, factor)); + } + } + + return new Sentence { Terms = [.. result], Raw = value }; + } + + public SubVar? Parse(string name, string value) { + if (Parse(value) is not { } sentence) { + return null; + } + return new SubVar + { + Name = name, + Sentence = sentence, + }; + } +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaStringParser.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaStringParser.cs new file mode 100644 index 000000000..7572ea713 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/FormulaStringParser.cs @@ -0,0 +1,64 @@ +using System.Text.RegularExpressions; +using System.Xml.Linq; + +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class FormulaStringParser +{ + private static readonly Regex _atomRegex, _rawFormulaRegex; + + static FormulaStringParser() { + var atom = @"[A-Z][a-z]?|\[\d+[A-Z][a-z]?\]"; + var atoms = @$"({atom})(\d*)"; + var rawFormula = $@"^\s*({atoms})+\s*$"; + + _atomRegex = new Regex(atoms, RegexOptions.Compiled); + _rawFormulaRegex = new Regex(rawFormula, RegexOptions.Compiled); + } + + public static bool CanConvertToFormulaDictionary(string formulaString) { + return _rawFormulaRegex.IsMatch(formulaString); + } + + public static Dictionary ConvertToFormulaDictionary(string formulaString) { + var matches = _atomRegex.Matches(formulaString); + var res = new List<(string, int)>(); + foreach (Match match in matches) { + var element = match.Groups[1].Value; + var number = match.Groups[2].Value; + + res.Add((element, int.TryParse(number, out var result) ? result : 1)); + } + return ToFormulaDictionary(res); + } + + private static Dictionary ToFormulaDictionary(IEnumerable<(string, int)> elements) { + var result = new Dictionary(); + foreach ((var element, var number) in elements) { + if (result.ContainsKey(element)) { + result[element] += number; + } + else { + result[element] = number; + } + } + return result; + } + + public static bool IsMarkupFormula(string rawMarkup) { + return Regex.IsMatch(rawMarkup, @$"^\s*<(\w+)>\s*(?:<(\w+)>\s*\d+\s*\s*)+\s*$"); + } + + public static bool IsMarkupFormula(string rawMarkup, string[] constants) { + return Regex.IsMatch(rawMarkup, @$"^\s*<(\w+)>\s*(?:<({string.Join("|", constants)})>\s*\d+\s*\s*)+\s*$"); + } + + public static Dictionary ParseMarkupFormula(string rawMarkup) { + if (string.IsNullOrEmpty(rawMarkup)) { + return []; + } + var elements = XDocument.Parse(rawMarkup); + return elements.Root.Elements().GroupBy(e => e.Name.LocalName, e => int.Parse(e.Value)) + .ToDictionary(g => g.Key, g => g.Sum()); + } +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/LipidSpectrumGeneratorTypeGenerator.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/LipidSpectrumGeneratorTypeGenerator.cs new file mode 100644 index 000000000..74da0133e --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/LipidSpectrumGeneratorTypeGenerator.cs @@ -0,0 +1,594 @@ +using Microsoft.CodeAnalysis; +using Microsoft.CodeAnalysis.Text; +using System.ComponentModel; +using System.Text; +using System.Xml.Linq; + +namespace CompMs.Common.Lipidomics.SourceGenerator; + +[Generator(LanguageNames.CSharp)] +public partial class LipidSpectrumGeneratorTypeGenerator : IIncrementalGenerator +{ + public void Initialize(IncrementalGeneratorInitializationContext context) + { +#if DEBUG + if (!System.Diagnostics.Debugger.IsAttached) + { + //System.Diagnostics.Debugger.Launch(); + } +#endif + + var additionalFiles = context.AdditionalTextsProvider + .Where(f => f.Path.EndsWith(".xml")); + var metadataProvider = context.AnalyzerConfigOptionsProvider; + + var constantFiles = additionalFiles.Combine(metadataProvider) + .SelectMany((pair, cancellationToken) => + { + var (file, provider) = pair; + var metadata = provider.GetOptions(file); + if (!metadata.TryGetValue("build_metadata.AdditionalFiles.IsConstants", out var isConstants) + || !string.Equals(isConstants, "true", StringComparison.CurrentCultureIgnoreCase)) + { + return Array.Empty(); + } + return [file]; + }).Collect(); + context.RegisterSourceOutput(constantFiles, (spc, files) => + { + EmitConstants(spc, files); + }); + + var targetFiles = additionalFiles.Combine(metadataProvider) + .SelectMany((pair, cancellationToken) => + { + var (file, provider) = pair; + var metadata = provider.GetOptions(file); + if (metadata.TryGetValue("build_metadata.AdditionalFiles.IsConstants", out var isConstants) + && string.Equals(isConstants, "true", StringComparison.CurrentCultureIgnoreCase)) + { + return []; + } + return metadata.TryGetValue("build_metadata.AdditionalFiles.Category", out var category) + ? new[] { new { Path = file.Path, Category = category, File = file, } } + : new[] { new { Path = file.Path, Category = string.Empty, File = file, } }; + }).Collect(); + context.RegisterSourceOutput(targetFiles.Combine(constantFiles), (spc, pair) => + { + var (files, constants) = pair; + var defs = CollectDefinitions(files.Select(f => f.File).ToList(), spc.CancellationToken); + foreach (var group in files.GroupBy(f => f.Category)) + { + Emit(spc, group.Select(o => o.File), group.Key, defs, constants); + } + }); + } + + private List CollectDefinitions(IEnumerable files, CancellationToken token) + { + var results = new List(); + foreach (var file in files) + { + var content = file.GetText(token)?.ToString(); + if (content is null) + { + continue; + } + + var doc = XDocument.Parse(content); + foreach (var def in doc.Descendants("LipidDefinition")) + { + results.Add(new LipidDefinition + { + Name = def.Element("Name")?.Value ?? string.Empty, + NumOfChains = int.TryParse(def.Element("Chain")?.Value, out var n) ? n : 0, + }); + } + } + return results; + } + + private static void EmitConstants(SourceProductionContext spc, IEnumerable files) + { + var builder = new StringBuilder(); + builder.Append(""" +// +#nullable enable +#pragma warning disable CS8600 +#pragma warning disable CS8601 +#pragma warning disable CS8602 +#pragma warning disable CS8603 +#pragma warning disable CS8604 + +using CompMs.Common.FormulaGenerator.DataObj; +using System; + +namespace CompMs.Common.Lipidomics { + + internal static class ConstantFormulas { + public static readonly double e = .000548579909070; + +"""); + foreach (var file in files) + { + var content = file.GetText(spc.CancellationToken)?.ToString(); + var doc = XDocument.Parse(content); + var constantsElement = doc.Element("Constants"); + if (constantsElement is null) + { + continue; + } + + foreach (var elem in constantsElement.Elements()) + { + builder.AppendLine($" public static readonly double {elem.Name} = {elem.Value};"); + } + } + builder.Append(""" + } +} +"""); + + spc.AddSource("ConstantFormulas.g.cs", SourceText.From(builder.ToString(), Encoding.UTF8)); + } + + private static void Emit(SourceProductionContext spc, IEnumerable files, string? category, List defs, IEnumerable constantFiles) + { + var constants = new List<(string, string)>(); + foreach (var file in constantFiles) + { + var content = file.GetText(spc.CancellationToken)?.ToString(); + var doc = XDocument.Parse(content); + var constantsElement = doc.Element("Constants"); + if (constantsElement is null) + { + continue; + } + + foreach (var elem in constantsElement.Elements()) + { + constants.Add((elem.Name.ToString(), elem.Value)); + } + } + + var result = new StringBuilder(); + result.Append(""" +// +#nullable enable +#pragma warning disable CS8600 +#pragma warning disable CS8601 +#pragma warning disable CS8602 +#pragma warning disable CS8603 +#pragma warning disable CS8604 + +using CompMs.Common.Components; +using CompMs.Common.DataObj.Property; +using CompMs.Common.FormulaGenerator.DataObj; +using static CompMs.Common.Lipidomics.ConstantFormulas; +using System; +using System.Collections.Generic; +using System.ComponentModel; + +namespace CompMs.Common.Lipidomics { + +"""); + + IEnumerable lipidMSElements = []; + foreach (var file in files) + { + var content = file.GetText(spc.CancellationToken)?.ToString(); + if (content is null) + { + continue; + } + + var doc = XDocument.Parse(content); + lipidMSElements = lipidMSElements.Concat(doc.Descendants("LipidMS").Where(e => e.Elements("LipidClass").Any())); + } + + var ctx = new Context([.. constants]); + + foreach (var group in lipidMSElements.GroupBy(e => e.Element("LipidClass").Value)) + { + var lipidClass = group.Key; + + var lipidMSsAll = group.Select(e => ToLipidMS(ctx, e)).ToList(); + var targetKeys = new HashSet { "Precursors", "ChainIons", "ClassIons" }; + var lipidMSs = lipidMSsAll + .Select(ms => + { + var filteredIons = ms.Ions + .Where(kvp => targetKeys.Contains(kvp.Key)) + .ToDictionary(kvp => kvp.Key, kvp => kvp.Value); + + return new LipidMS(ms.Adduct, ms.LSILevel, filteredIons); + }) + .ToList(); + result.AppendLine(); + result.AppendLine($" public sealed class {lipidClass}{category ?? string.Empty}LipidSpectrumGenerator {{"); + + result.AppendLine(""" + public List? Generate(Lipid lipid, AdductIon adduct) { + double M; + var chains = lipid.Chains.GetDeterminedChains(); +"""); + + var def = defs.FirstOrDefault(d => d.Name == lipidClass); + if (def is not null) + { + if (lipidClass.Contains("Ether")) + { + result.AppendLine($""" + double SN1Alkyl; + """); + if (def.NumOfChains > 1) + { + result.AppendLine($""" + double {string.Join(", ", Enumerable.Range(2, def.NumOfChains - 1).Select(i => "SN" + i + "Acyl"))}; + """); + } + + } + else if (lipidClass.Contains("Cer") || lipidClass == "SM" || lipidClass == "SL" || lipidClass == "SL_O" || lipidClass == "SM_d9") + { + if (def.NumOfChains == 2) + { + result.AppendLine($""" + double Sph; + double Acyl; + """); + } + else if (def.NumOfChains == 1) + { + result.AppendLine($""" + double Sph; + """); + } + else if (def.NumOfChains > 2) + { + result.AppendLine($""" + double Sph; + double {string.Join(", ", Enumerable.Range(1, def.NumOfChains - 1).Select(i => "Acyl" + i))}; + """); + } + } + else if (lipidClass == "ASM") + { + + result.AppendLine($""" + double Sph; + double Acyl1; + double Acyl2; + """); + } + else if (def.NumOfChains > 0 ) + { + result.AppendLine($""" + double {string.Join(", ", Enumerable.Range(1, def.NumOfChains).Select(i => "SN" + i + "Acyl"))}; + """); + } + + } + if (lipidClass.Contains("Ether") && def.NumOfChains <= 2) + { + result.AppendLine($" (AlkylChain alkyl, AcylChain acyl) = lipid.Chains.Deconstruct();"); + } + result.AppendLine(""" + var peaks = new List(); + switch (adduct.AdductIonName) { +"""); + + foreach (var lipidMS in lipidMSs) + { + result.AppendLine($""" + case "{lipidMS.Adduct}": + M = lipid.Mass; +"""); + if (def is not null) + { + if (lipidClass.Contains("Ether")) + { + if (def.NumOfChains == 1) + { + result.AppendLine($" SN1Alkyl = alkyl.Mass;"); + } + else if (def.NumOfChains == 2) + { + result.AppendLine($" SN1Alkyl = alkyl.Mass;"); + result.AppendLine($" SN2Acyl = acyl.Mass;"); + //if (lipidClass.Contains("Ox")) + //{ + // result.AppendLine($" OxCount = acyl.OxidizedCount;"); + //} + } + else if (def.NumOfChains == 3) + { + result.AppendLine(" if(chains[0] is AlkylChain){"); + result.AppendLine(" SN1Alkyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[1].Mass;"); + result.AppendLine(" SN3Acyl = chains[2].Mass;"); + result.AppendLine(" } else if (chains[1] is AlkylChain){ "); + result.AppendLine(" SN1Alkyl = chains[1].Mass;"); + result.AppendLine(" SN2Acyl = chains[0].Mass;"); + result.AppendLine(" SN3Acyl = chains[2].Mass;"); + result.AppendLine(" } else if (chains[2] is AlkylChain){ "); + result.AppendLine(" SN1Alkyl = chains[2].Mass;"); + result.AppendLine(" SN2Acyl = chains[0].Mass;"); + result.AppendLine(" SN3Acyl = chains[1].Mass;"); + result.AppendLine(" } else{ "); + result.AppendLine(" SN1Alkyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[1].Mass;"); + result.AppendLine(" SN3Acyl = chains[2].Mass;"); + result.AppendLine(" };"); + } + } + else if (lipidClass.Contains("Ox")) + { + //now only one and two chains lipids are supported + if (def.NumOfChains == 3) + { + result.AppendLine(" if(chains[0].OxidizedCount > 0){"); + result.AppendLine(" SN1Acyl = chains[1].Mass;"); + result.AppendLine(" SN2Acyl = chains[2].Mass;"); + result.AppendLine(" SN3Acyl = chains[0].Mass;"); + result.AppendLine(" } else if (chains[1].OxidizedCount > 0){ "); + result.AppendLine(" SN1Acyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[2].Mass;"); + result.AppendLine(" SN3Acyl = chains[1].Mass;"); + result.AppendLine(" } else if (chains[2].OxidizedCount > 0){ "); + result.AppendLine(" SN1Acyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[1].Mass;"); + result.AppendLine(" SN3Acyl = chains[2].Mass;"); + result.AppendLine(" } else{ "); + result.AppendLine(" SN1Acyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[1].Mass;"); + result.AppendLine(" SN3Acyl = chains[2].Mass;"); + result.AppendLine(" };"); + } + else if (def.NumOfChains == 2) + { + result.AppendLine(" if(chains[0].OxidizedCount > 0){"); + result.AppendLine(" SN1Acyl = chains[1].Mass;"); + result.AppendLine(" SN2Acyl = chains[0].Mass;"); + result.AppendLine(" } else { "); + result.AppendLine(" SN1Acyl = chains[0].Mass;"); + result.AppendLine(" SN2Acyl = chains[1].Mass;"); + result.AppendLine(" };"); + + } + else if (def.NumOfChains == 1) + { + result.AppendLine(" SN1Acyl = chains[0].CarbonCount == 0 ? chains[1].Mass : chains[0].Mass;"); + } + } + else if (lipidMS.Ions.SelectMany(ions => ions.Value).Any(ion => ion.Mz.Contains("SN"))) + { + foreach (var i in Enumerable.Range(0, def.NumOfChains)) + { + if (def.NumOfChains > 1) + { + result.AppendLine( + $" SN{i + 1}Acyl = ({i} < chains.Count() ? chains[{i}].Mass : 0);"); + } + else + { + result.AppendLine(" SN1Acyl = chains[0].CarbonCount == 0 ? chains[1].Mass : chains[0].Mass;"); + } + } + } + else if (lipidClass.Contains("Cer") + || lipidClass == "SM" || lipidClass == "SM_O" + || lipidClass == "SL" || lipidClass == "SL_O" + || lipidClass == "ASM" || lipidClass == "SM_d9" + ) + { + if (lipidMS.LSILevel == LSILevel.MolecularSpeciesLevel) + { + if (def.NumOfChains == 2) + { + result.AppendLine(" if(chains[0] is SphingoChain){"); + result.AppendLine(" Sph = chains[0].Mass;"); + result.AppendLine(" Acyl = chains[1].Mass;"); + result.AppendLine(" } else { "); + result.AppendLine(" Sph = chains[1].Mass;"); + result.AppendLine(" Acyl = chains[0].Mass;"); + result.AppendLine(" };"); + } + } + if (def.NumOfChains == 3) + { + switch (lipidClass) + { + case "ASM": + result.AppendLine(" if(chains.Count() ==2){"); + result.AppendLine(" if(chains[0] is SphingoChain){"); + result.AppendLine(" Sph = chains[0].Mass;"); + result.AppendLine(" Acyl2 = chains[1].Mass;"); + result.AppendLine(" } else { "); + result.AppendLine(" Sph = chains[1].Mass;"); + result.AppendLine(" Acyl2 = chains[0].Mass;"); + result.AppendLine(" };"); + result.AppendLine(" } else { "); + result.AppendLine(" Sph = chains[0].Mass;"); + result.AppendLine(" Acyl1 = chains[2].Mass;"); + result.AppendLine(" Acyl2 = chains[1].Mass;"); + result.AppendLine(" };"); + break; + default: + result.AppendLine(" if(chains.Count() ==2){"); + result.AppendLine(" if(chains[0] is SphingoChain){"); + result.AppendLine(" Sph = chains[0].Mass;"); + result.AppendLine(" Acyl1 = 0.0;"); + result.AppendLine(" Acyl2 = chains[1].Mass;"); + result.AppendLine(" } else { "); + result.AppendLine(" Sph = chains[1].Mass;"); + result.AppendLine(" Acyl1 = chains[0].Mass;"); + result.AppendLine(" Acyl2 = 0.0;"); + result.AppendLine(" };"); + result.AppendLine(" } else { "); + result.AppendLine(" if(chains[0] is SphingoChain){"); + result.AppendLine(" Sph = chains[0].Mass;"); + result.AppendLine(" Acyl1 = chains[1].Mass;"); + result.AppendLine(" Acyl2 = chains[2].Mass;"); + result.AppendLine(" } else { "); + result.AppendLine(" Sph = chains[1].Mass;"); + result.AppendLine(" Acyl1 = chains[0].Mass;"); + result.AppendLine(" Acyl2 = chains[2].Mass;"); + result.AppendLine(" };"); + result.AppendLine(" };"); + break; + } + } + } + } + + foreach (var ions in lipidMS.Ions) + { + if (!ions.Value.Any()) + { + continue; + } + + result.AppendLine($""" + + // {ions.Key} + peaks.AddRange([ +{ForEachLine(" ", ions.Value.Select(ion => $"new SpectrumPeak({ion.Mz}, {ion.Intensity}, \"{ion.Comment}\"),"))} + ]); +"""); + } + + result.AppendLine(""" + return peaks; + +"""); + } + + result.AppendLine(""" + default: return null; + } + } +"""); + + + result.AppendLine(" }"); + } + + result.AppendLine("}"); + spc.AddSource($"{category}LipidSpectrumGenerator.g.cs", SourceText.From(result.ToString(), Encoding.UTF8)); + } + + private static string ForEachLine(string indent, IEnumerable contents) + { + return indent + string.Join(Environment.NewLine + indent, contents); + } + + readonly static List _specialElements = ["LipidClass", "LSILevel", "Adduct"]; + + private static LipidMS ToLipidMS(Context ctx, XElement element) + { + var adduct = element.Element("Adduct")?.Value ?? string.Empty; + var lsiLevelValue = element.Element("LSILevel")?.Value; + LSILevel lsiLevel; + if (string.Equals(lsiLevelValue, "SL", StringComparison.OrdinalIgnoreCase)) + { + lsiLevel = LSILevel.SpeciesLevel; + } + else if (string.Equals(lsiLevelValue, "MSL", StringComparison.OrdinalIgnoreCase)) + { + lsiLevel = LSILevel.MolecularSpeciesLevel; + } + else if (!Enum.TryParse(lsiLevelValue, out lsiLevel)) + { + lsiLevel = LSILevel.None; + } + var ions = new Dictionary>(); + + var ionElements = element.Elements().Where(e => !_specialElements.Contains(e.Name.LocalName)); + + foreach (var ionGroup in ionElements) + { + var key = ionGroup.Name.LocalName; + if (!ions.TryGetValue(key, out var list)) + { + ions[key] = ionGroup.Elements().Select(e => ToIon(ctx, e)).ToList(); + continue; + } + list.AddRange(ionGroup.Elements().Select(e => ToIon(ctx, e)).ToList()); + } + + return new(adduct, lsiLevel, ions); + } + + readonly static List _peakElements = ["MZ", "Intensity", "Comment", "Charge", "Formula"]; + + private static Ion ToIon(Context ctx, XElement element) + { + var mz = element.Element("MZ")?.Value ?? string.Empty; + var intensity = element.Element("Intensity")?.Value ?? "0"; + var comment = element.Element("Comment")?.Value ?? string.Empty; + var charge = element.Element("Charge")?.Value ?? "0"; + var formula = element.Element("Formula")?.Value ?? string.Empty; + + using var handle = ctx.CreateRegisterHandle(); + LoadElements(handle, element); + var parser = new FormulaSentenceParser(); + if (parser.Parse(mz) is { } mzSentence) + { + mz = ctx.Resolve(mzSentence); + } + else if (charge != "0" && int.TryParse(charge, out var c) && parser.Parse(formula) is { } formulaSentence) + { + formula = ctx.Resolve(formulaSentence); + mz = $"(({formula}) - ({c} * e)) / {Math.Abs(c)}"; + } + + return new() { Mz = mz, Intensity = intensity, Comment = comment }; + } + + private static void LoadElements(Context.RegisterHandle handle, XElement element) + { + var parser = new FormulaSentenceParser(); + foreach (var variable in element.Elements().Where(e => !_peakElements.Contains(e.Name.LocalName))) + { + if (variable.HasElements) + { + + } + var sub = variable.HasElements + ? parser.Parse(variable.Name.LocalName, variable.ToString()) + : parser.Parse(variable.Name.LocalName, variable.Value); + if (sub is not null) + { + handle.Register(sub); + } + } + } + + enum LSILevel + { + None, + SpeciesLevel, + MolecularSpeciesLevel, + } + + class LipidMS(string adduct, LSILevel lsiLevel, Dictionary> ions) + { + public string Adduct { get; } = adduct; + public LSILevel LSILevel { get; } = lsiLevel; + public Dictionary> Ions { get; } = ions; + } + + class Ion + { + public string Mz { get; set; } = "0"; + public string Intensity { get; set; } = "0"; + public string Comment { get; set; } = string.Empty; + } + + class LipidDefinition + { + public string Name { get; set; } = string.Empty; + public int NumOfChains { get; set; } + } +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Properties/launchSettings.json b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Properties/launchSettings.json new file mode 100644 index 000000000..abc273b9d --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Properties/launchSettings.json @@ -0,0 +1,7 @@ +{ + "profiles": { + "Profile 1": { + "commandName": "DebugRoslynComponent" + } + } +} \ No newline at end of file diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Sentence.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Sentence.cs new file mode 100644 index 000000000..ea5f3fac9 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Sentence.cs @@ -0,0 +1,6 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class Sentence { + public (Term, double)[] Terms { get; set; } = []; + public string Raw { get; set; } = string.Empty; +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/SubVar.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/SubVar.cs new file mode 100644 index 000000000..a1da17488 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/SubVar.cs @@ -0,0 +1,7 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class SubVar { + public string Name { get; set; } = string.Empty; + public Sentence Sentence { get; set; } = new(); + public string Resolved { get; set; } = string.Empty; +} diff --git a/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Term.cs b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Term.cs new file mode 100644 index 000000000..7b4fcc113 --- /dev/null +++ b/src/Common/CompMs.Common.Lipidomics.SourceGenerator/Term.cs @@ -0,0 +1,5 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator; + +internal sealed class Term { + public string Raw { get; set; } = string.Empty; +} diff --git a/tests/Common/CommonStandardTests/Lipidomics/CeramidesLipidParserTests.cs b/tests/Common/CommonStandardTests/Lipidomics/CeramidesLipidParserTests.cs index 54164d70e..3174a7e46 100644 --- a/tests/Common/CommonStandardTests/Lipidomics/CeramidesLipidParserTests.cs +++ b/tests/Common/CommonStandardTests/Lipidomics/CeramidesLipidParserTests.cs @@ -36,6 +36,23 @@ public void SMParseTest() Assert.AreEqual(LbmClass.SM, lipid.LipidClass); } [TestMethod()] + public void ASMParseTest() + { + var parser = new ASMLipidParser(); + + var lipid = parser.Parse("SM 52:2;O3"); + Assert.AreEqual(968.8285, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASM, lipid.LipidClass); + + lipid = parser.Parse("SM 16:1;O2(FA 18:0)/18:0"); // O=C(CCCCCCCCCCCCCCCCC)OC(C(COP([O-])(OCC[N+](C)(C)C)=O)NC(CCCCCCCCCCCCCCCCC)=O)C=CCCCCCCCCCCC + Assert.AreEqual(968.8285, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASM, lipid.LipidClass); + + lipid = parser.Parse("SM 34:1;O2(FA 18:0)"); + Assert.AreEqual(968.8285, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASM, lipid.LipidClass); + } + [TestMethod()] public void CerNSParseTest() { var parser = new CeramideLipidParser(); @@ -181,21 +198,62 @@ public void GM3ParseTest() } [TestMethod()] - public void SHexCerParseTest() + public void Cer_EBDSParseTest() { - var parser = new SHexCerLipidParser(); + var parser = new CerEbdsLipidParser(); - var lipid = parser.Parse("SHexCer 36:2;O2"); - Assert.AreEqual(805.53738, lipid.Mass, 0.01); - Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); + var lipid = parser.Parse("Cer 50:1;O4"); // + Assert.AreEqual(791.7367, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EBDS, lipid.LipidClass); - lipid = parser.Parse("SHexCer 18:1;O2/18:1"); // O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC - Assert.AreEqual(805.53738, lipid.Mass, 0.01); - Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); + lipid = parser.Parse("Cer 36:1;O3(FA 14:0)"); + Assert.AreEqual(791.7367, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EBDS, lipid.LipidClass); + + lipid = parser.Parse("Cer 18:0;O2/32:2;O2"); + Assert.AreEqual(791.7367, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EBDS, lipid.LipidClass); + + lipid = parser.Parse("Cer 18:0;O2/18:1(3OH)(FA 14:0)");//O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCC=CCCCCCCCC)CCCCCCCCCCCCC + Assert.AreEqual(791.7367, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EBDS, lipid.LipidClass); - lipid = parser.Parse("SHexCer 18:1(1OH,3OH)/18:1"); - Assert.AreEqual(805.53738, lipid.Mass, 0.01); - Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); } + [TestMethod()] + public void Cer_EOSParseTest() + { + var parser = new CerEosLipidParser(); + + var lipid = parser.Parse("Cer 52:2;O4"); // + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EOS, lipid.LipidClass); + + lipid = parser.Parse("Cer 36:2;O3(FA 16:0)"); + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EOS, lipid.LipidClass); + + lipid = parser.Parse("Cer 18:1;O2/34:2;O2"); + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EOS, lipid.LipidClass); + + lipid = parser.Parse("Cer 18:1;O2/18:1;O(FA 16:0)");//O=C(OCCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCC + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EOS, lipid.LipidClass); + + lipid = parser.Parse("Cer 52:0;O4"); //O=C(OCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC + Assert.AreEqual(821.7836, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EODS, lipid.LipidClass); + + lipid = parser.Parse("Cer 36:0;O3(FA 16:2)"); + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EODS, lipid.LipidClass); + + lipid = parser.Parse("Cer 18:0;O2/18:2;O(FA 16:0)"); + Assert.AreEqual(817.7523, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Cer_EODS, lipid.LipidClass); + + + } + } } \ No newline at end of file diff --git a/tests/Common/CommonStandardTests/Lipidomics/HexCerLipidParserTests.cs b/tests/Common/CommonStandardTests/Lipidomics/HexCerLipidParserTests.cs index 4867523e1..3444c2d68 100644 --- a/tests/Common/CommonStandardTests/Lipidomics/HexCerLipidParserTests.cs +++ b/tests/Common/CommonStandardTests/Lipidomics/HexCerLipidParserTests.cs @@ -12,7 +12,7 @@ public void HexCerParseTest() { var parser = new HexCerLipidParser(); //HexCer_AP O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCC=CCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCC - var lipid = parser.Parse("HexCer 18:2;O3/26:0(2OH)"); + var lipid = parser.Parse("HexCer 18:2;O3/26:0(2OH)"); Assert.AreEqual(869.6955983, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.HexCer_AP, lipid.LipidClass); @@ -43,11 +43,107 @@ public void Hex2CerParseTest() var parser = new Hex2CerLipidParser(); //Hex2Cer 18:1;O2/18:0 O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC var lipid = parser.Parse("Hex2Cer 18:1;O2/18:0"); - Console.WriteLine(lipid.Name+" "+lipid.Mass); + Console.WriteLine(lipid.Name + " " + lipid.Mass); Assert.AreEqual(889.6563, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.Hex2Cer, lipid.LipidClass); } } + [TestClass()] + public class HexCerEOSParserTests + { + [TestMethod()] + public void HexCerEOSParseTest() + { + var parser = new HexCerEosLipidParser(); + + var lipid = parser.Parse("HexCer 52:2;O4"); //O=C(OCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCCCCC + Assert.AreEqual(979.8051, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.HexCer_EOS, lipid.LipidClass); + + lipid = parser.Parse("HexCer 36:2;O3(FA 16:0)"); + Assert.AreEqual(979.8051, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.HexCer_EOS, lipid.LipidClass); + + lipid = parser.Parse("HexCer 18:1;O2/34:2;O2"); + Assert.AreEqual(979.8051, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.HexCer_EOS, lipid.LipidClass); + + lipid = parser.Parse("HexCer 18:1;O2/18:1;O(FA 16:0)"); + Assert.AreEqual(979.8051, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.HexCer_EOS, lipid.LipidClass); + } + } + [TestClass()] + public class SHexCerParserTests + { + [TestMethod()] + public void SHexCerParseTest() + { + var parser = new SHexCerLipidParser(); + + var lipid = parser.Parse("SHexCer 36:2;O2"); + Assert.AreEqual(805.53738, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); + lipid = parser.Parse("SHexCer 18:1;O2/18:1"); // O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCC)CCCCCCCCCCCC=CCCCCCCCCCC + Assert.AreEqual(805.53738, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); + + lipid = parser.Parse("SHexCer 18:1(1OH,3OH)/18:1"); + Assert.AreEqual(805.53738, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.SHexCer, lipid.LipidClass); + } + } + [TestClass()] + public class AHexCerParserTests + { + [TestMethod()] + public void AHexCerParseTest() + { + var parser = new AHexCerLipidParser(); + + var lipid = parser.Parse("AHexCer 52:2;O2"); + Assert.AreEqual(963.8102, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.AHexCer, lipid.LipidClass); + + lipid = parser.Parse("AHexCer (O-16:0)36:2;O2"); + Assert.AreEqual(963.8102, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.AHexCer, lipid.LipidClass); + + lipid = parser.Parse("AHexCer (O-16:0)18:1;O2/18:1"); + Assert.AreEqual(963.8102, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.AHexCer, lipid.LipidClass); + + lipid = parser.Parse("AHexCer (O-16:0)18:1(1OH,3OH)/18:1"); + Assert.AreEqual(963.8102, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.AHexCer, lipid.LipidClass); + } + } + [TestClass()] + public class ASHexCerParserTests + { + [TestMethod()] + public void ASHexCerParseTest() + { + var parser = new ASHexCerLipidParser(); + + var lipid = parser.Parse("ASHexCer 48:2;O3"); + Assert.AreEqual(1003.6994, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASHexCer, lipid.LipidClass); + + lipid = parser.Parse("ASHexCer (O-12:0)36:2;O3"); + Assert.AreEqual(1003.6994, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASHexCer, lipid.LipidClass); + + lipid = parser.Parse("ASHexCer (O-12:0)18:1;O2/18:1;O"); + Assert.AreEqual(1003.6994, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASHexCer, lipid.LipidClass); + + lipid = parser.Parse("ASHexCer (O-12:0)18:1(1OH,3OH)/18:1(2OH)"); + Assert.AreEqual(1003.6994, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ASHexCer, lipid.LipidClass); + } + + } } \ No newline at end of file diff --git a/tests/Common/CommonStandardTests/Lipidomics/LPXLipidParserTests.cs b/tests/Common/CommonStandardTests/Lipidomics/LPXLipidParserTests.cs index a444c0a29..feb44845e 100644 --- a/tests/Common/CommonStandardTests/Lipidomics/LPXLipidParserTests.cs +++ b/tests/Common/CommonStandardTests/Lipidomics/LPXLipidParserTests.cs @@ -141,5 +141,29 @@ public void reParseTest() } } + [TestClass()] + public class LNAPLipidParserTests + { + [TestMethod()] + public void LNAPEParseTest() + { + var parser = new LNAPELipidParser(); + var lipid = parser.Parse("LPE-N (FA 18:2)16:0"); + Assert.AreEqual(715.5152, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.LNAPE, lipid.LipidClass); + var lipid2 = parser.Parse("LPE-N(FA)34:2"); + Assert.AreEqual(715.5152, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.LNAPE, lipid.LipidClass); + } + [TestMethod()] + public void LNAPSParseTest() + { + var parser = new LNAPSLipidParser(); + var lipid = parser.Parse("LPS-N (FA 18:2)16:0"); + Assert.AreEqual(759.5050, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.LNAPS, lipid.LipidClass); + + } + } } \ No newline at end of file diff --git a/tests/Common/CommonStandardTests/Lipidomics/OtherLipidParserTests.cs b/tests/Common/CommonStandardTests/Lipidomics/OtherLipidParserTests.cs index 0e4f47d14..e8727a40d 100644 --- a/tests/Common/CommonStandardTests/Lipidomics/OtherLipidParserTests.cs +++ b/tests/Common/CommonStandardTests/Lipidomics/OtherLipidParserTests.cs @@ -1,5 +1,7 @@ using CompMs.Common.Enum; +using CompMs.Common.FormulaGenerator.DataObj; using Microsoft.VisualStudio.TestTools.UnitTesting; +using Accord.Math; namespace CompMs.Common.Lipidomics.Tests { @@ -7,7 +9,8 @@ namespace CompMs.Common.Lipidomics.Tests public class BMPLipidParserTests { [TestMethod()] - public void ParseTest() { + public void ParseTest() + { var parser = new BMPLipidParser(); var lipid = parser.Parse("BMP 38:5"); @@ -66,17 +69,40 @@ public void ParseTest() Assert.AreEqual(1405.0035, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.CL, lipid.LipidClass); - ////need to consider? - //lipid = parser.Parse("CL 16:0_18:1/16:0_18:1"); - //Assert.AreEqual(1405.0035, lipid.Mass, 0.01); - //Assert.AreEqual(LbmClass.CL, lipid.LipidClass); + lipid = parser.Parse("CL 16:0_18:1/16:0_18:1"); + Assert.AreEqual(1405.0035, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.CL, lipid.LipidClass); + + lipid = parser.Parse("CL 34:1_34:1"); + Assert.AreEqual(1405.0035, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.CL, lipid.LipidClass); + } + } + + [TestClass()] + public class MLCLLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new MLCLLipidParser(); + + var lipid = parser.Parse("MLCL 54:5"); + Assert.AreEqual(1188.7582, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.MLCL, lipid.LipidClass); + + lipid = parser.Parse("MLCL 16:0_18:1_20:4"); + Assert.AreEqual(1188.7582, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.MLCL, lipid.LipidClass); ////need to consider? - //lipid = parser.Parse("CL 34:1_34:1"); - //Assert.AreEqual(1405.0035, lipid.Mass, 0.01); - //Assert.AreEqual(LbmClass.CL, lipid.LipidClass); + lipid = parser.Parse("MLCL 18:1/16:0_20:4"); + Assert.AreEqual(1188.7582, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.MLCL, lipid.LipidClass); + } } + [TestClass()] public class MGLipidParserTests { @@ -134,7 +160,27 @@ public void ParseTest() Assert.AreEqual(LbmClass.TG, lipid.LipidClass); } } + [TestClass()] + public class TG_ESTLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new TG_ESTLipidParser(); + + var lipid = parser.Parse("TG 60:3;O2"); //O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)C=CCCCCCC)CCCCCCCCCCC + Assert.AreEqual(1000.8670, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.TG_EST, lipid.LipidClass); + + lipid = parser.Parse("TG 12:0_14:0_16:1;O(FA 18:1)"); + Assert.AreEqual(1000.8670, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.TG_EST, lipid.LipidClass); + lipid = parser.Parse("TG 12:0/16:1;O(FA 18:1)/14:0"); + Assert.AreEqual(1000.8670, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.TG_EST, lipid.LipidClass); + } + } [TestClass()] public class DGTSLipidParserTests { @@ -184,7 +230,7 @@ public class LDGTSLipidParserTests [TestMethod()] public void ParseTest() { - var parser = new LDGTSLipidParser(); + var parser = new LDGTSLipidParser(); var lipid = parser.Parse("LDGTS 18:1");//O=C(OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCC=CCCCCCCCC Assert.AreEqual(499.387288, lipid.Mass, 0.01); @@ -197,7 +243,7 @@ public class LDGTALipidParserTests [TestMethod()] public void ParseTest() { - var parser = new LDGTALipidParser(); + var parser = new LDGTALipidParser(); var lipid = parser.Parse("LDGTA 18:1"); Assert.AreEqual(499.387288, lipid.Mass, 0.01); @@ -237,5 +283,331 @@ public void ParseTest() } } + [TestClass()] + public class ADGGALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new ADGGALipidParser(); + + var lipid = parser.Parse("ADGGA 14:0_16:0_18:1"); + Assert.AreEqual(980.7528, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ADGGA, lipid.LipidClass); + lipid = parser.Parse("ADGGA (O-14:0)16:0_18:1"); + Assert.AreEqual(980.7528, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ADGGA, lipid.LipidClass); + + lipid = parser.Parse("ADGGA 48:1"); + Assert.AreEqual(980.7528, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ADGGA, lipid.LipidClass); + } + } + [TestClass()] public class NAGlyLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAGlyLipidParser(); var lipid = parser.Parse("NAGly 18:1"); Assert.AreEqual(339.277344044, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAGly, lipid.LipidClass); } } + [TestClass()] public class NAGlySerLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAGlySerLipidParser(); var lipid = parser.Parse("NAGlySer 18:1;O"); Assert.AreEqual(442.30428706399994, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAGlySer, lipid.LipidClass); } } + [TestClass()] public class NAOrnLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAOrnLipidParser(); var lipid = parser.Parse("NAOrn 18:1"); Assert.AreEqual(396.33519326799995, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAOrn, lipid.LipidClass); } } + [TestClass()] public class NATauLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NATauLipidParser(); var lipid = parser.Parse("NATau 18:1"); Assert.AreEqual(389.259979728, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NATau, lipid.LipidClass); } } + [TestClass()] public class NAPheLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAPheLipidParser(); var lipid = parser.Parse("NAPhe 18:1"); Assert.AreEqual(429.324294236, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAPhe, lipid.LipidClass); } } + [TestClass()] + public class NATryALipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NATryALipidParser(); var lipid = parser.Parse("NATryA 18:1"); Assert.AreEqual(424.34536402799995, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NATryA, lipid.LipidClass); } } + [TestClass()] + public class NA5HTLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NA5HTLipidParser(); var lipid = parser.Parse("NA5HT 18:1");//O=C(NCCC1=CNC=2C=CC(O)=CC21)CCCCCCCC=CCCCCCCCC + Assert.AreEqual(440.340278648, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NA5HT, lipid.LipidClass); + } + } + [TestClass()] public class NASerLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NASerLipidParser(); var lipid = parser.Parse("NASer 18:1"); Assert.AreEqual(369.28790872800005, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NASer, lipid.LipidClass); } } + [TestClass()] public class NAAlaLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAAlaLipidParser(); var lipid = parser.Parse("NAAla 18:1"); Assert.AreEqual(353.292994108, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAAla, lipid.LipidClass); } } + [TestClass()] public class NAGlnLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAGlnLipidParser(); var lipid = parser.Parse("NAGln 18:1"); Assert.AreEqual(410.314457824, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAGln, lipid.LipidClass); } } + [TestClass()] public class NALeuLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NALeuLipidParser(); var lipid = parser.Parse("NALeu 18:1"); Assert.AreEqual(395.3399443, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NALeu, lipid.LipidClass); } } + [TestClass()] public class NAValLipidParserTests { [TestMethod()] public void ParseTest() { var parser = new NAValLipidParser(); var lipid = parser.Parse("NAVal 18:1"); Assert.AreEqual(381.324294236, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.NAVal, lipid.LipidClass); } } + [TestClass()] + public class NAOrn_FAHFALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAOrn_FAHFALipidParser(); + var lipid = parser.Parse("NAOrn 18:1;O(FA 16:0)"); + Assert.AreEqual(650.5598, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAOrn, lipid.LipidClass); + } + } + [TestClass()] + public class NAGly_FAHFALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAGly_FAHFALipidParser(); + var lipid = parser.Parse("NAGly 18:1;O(FA 16:0)"); + Assert.AreEqual(593.5019, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAGly, lipid.LipidClass); + } + } + [TestClass()] + public class NAGlySer_FAHFALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAGlySer_FAHFALipidParser(); + var lipid = parser.Parse("NAGlySer 18:1;O(FA 16:0)"); + Assert.AreEqual(680.5340, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAGlySer, lipid.LipidClass); + } + } + [TestClass()] + public class NATryA_FAHFALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NATryA_FAHFALipidParser(); + var lipid = parser.Parse("NATryA 18:1;O(FA 16:0)"); + Assert.AreEqual(678.5699, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NATryA, lipid.LipidClass); + } + } + [TestClass()] + public class NAGABALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAGABALipidParser(); + var lipid = parser.Parse("NAGABA 18:1"); + Assert.AreEqual(367.3086, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAGABA, lipid.LipidClass); + } + } + + [TestClass()] + public class NAAntLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAAntLipidParser(); + var lipid = parser.Parse("NAAnt 18:1"); + Assert.AreEqual(401.2930, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAAnt, lipid.LipidClass); + } + } + [TestClass()] + public class VAELipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new VAELipidParser(); + var lipid = parser.Parse("VAE 18:1"); + Assert.AreEqual(550.47498, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.VAE, lipid.LipidClass); + } + } + + + [TestClass()] + public class NAELipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new NAELipidParser(); + var lipid = parser.Parse("NAE 18:1"); + Assert.AreEqual(325.29808, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.NAE, lipid.LipidClass); + } + } + [TestClass()] + public class BRSELipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new BRSELipidParser(); + var lipid = parser.Parse("SE 28:2/18:1"); //C46H78O2 + var lipidMass = 28 * MassDiffDictionary.CarbonMass + + 46 * MassDiffDictionary.HydrogenMass + + 1 * MassDiffDictionary.OxygenMass + + 18 * MassDiffDictionary.CarbonMass + + ((18-1) * 2+ (1*-2)) * MassDiffDictionary.HydrogenMass + + 1 * MassDiffDictionary.OxygenMass; + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.BRSE, lipid.LipidClass); + } + } + [TestClass()] + public class CholestanLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new STLipidParser(); + var lipid = parser.Parse("ST 27:0;O"); + var lipidMass = 27 * MassDiffDictionary.CarbonMass + + 48 * MassDiffDictionary.HydrogenMass + + 1 * MassDiffDictionary.OxygenMass; + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.ST, lipid.LipidClass); + } + } + [TestClass()] + public class CSPHexLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new CSPHexLipidParser(); + var lipid = parser.Parse("SG 27:1;O;Hex;PA 16:0_20:4"); //C72H123O13P + var lipidMass = 72 * MassDiffDictionary.CarbonMass + + 123 * MassDiffDictionary.HydrogenMass + + 1 * MassDiffDictionary.PhosphorusMass + + 13 * MassDiffDictionary.OxygenMass; + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.CSPHex, lipid.LipidClass); + } + } + [TestClass()] + + public class BAHex_ST_LipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new BAHex_ST_LipidParser(); + var lipid = parser.Parse("SG 24:1;O3;Hex"); + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 30, + MassDiffDictionary.HydrogenMass * 50, + MassDiffDictionary.OxygenMass * 8, + MassDiffDictionary.NitrogenMass * 0, + MassDiffDictionary.PhosphorusMass * 0, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.BAHex, lipid.LipidClass); + } + } + [TestClass()] + public class LipidALipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new LipidALipidParser(); + var lipid = parser.Parse("LipidA 14:0-O-14:0_N-18:0-O-16:0_18:0_N-16:0");//C108H206N2O25P2 + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 108, + MassDiffDictionary.HydrogenMass * 206, + MassDiffDictionary.OxygenMass * 25, + MassDiffDictionary.NitrogenMass * 2, + MassDiffDictionary.PhosphorusMass * 2, + MassDiffDictionary.SulfurMass * 0, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.LipidA, lipid.LipidClass); + } + } + [TestClass()] + public class CoqLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new CoqLipidParser(); + var lipid = parser.Parse("CoQ1"); + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 14, + MassDiffDictionary.HydrogenMass * 18, + MassDiffDictionary.OxygenMass * 4, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.CoQ, lipid.LipidClass); + + var lipid2 = parser.Parse("CoQ8"); + var lipid2Mass = new[] + { + MassDiffDictionary.CarbonMass * 49, + MassDiffDictionary.HydrogenMass * 74, + MassDiffDictionary.OxygenMass * 4, + }.Sum(); + Assert.AreEqual(lipid2Mass, lipid2.Mass, 0.01); + Assert.AreEqual(LbmClass.CoQ, lipid2.LipidClass); + } + } + [TestClass()] + public class PimsLipidParserTests + { + [TestMethod()] + public void ParseTest() + { + var parser = new Ac2PIM1LipidParser(); + var lipid = parser.Parse("Ac2PIM1 20:0_15:0");//C50H95O18P + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 50, + MassDiffDictionary.HydrogenMass * 95, + MassDiffDictionary.OxygenMass * 18, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Ac2PIM1, lipid.LipidClass); + } + + [TestMethod()] + public void ParseTest2() + { + var parser = new Ac2PIM2LipidParser(); + var lipid = parser.Parse("Ac2PIM2 18:0_18:1");//C57H105O23P + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 57, + MassDiffDictionary.HydrogenMass * 105, + MassDiffDictionary.OxygenMass * 23, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Ac2PIM2, lipid.LipidClass); + } + [TestMethod()] + public void ParseTest3() + { + var parser = new Ac3PIM2LipidParser(); + var lipid = parser.Parse("Ac3PIM2 16:0_19:0_18:0");//C74H139O24P + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 74, + MassDiffDictionary.HydrogenMass * 139, + MassDiffDictionary.OxygenMass * 24, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Ac3PIM2, lipid.LipidClass); + } + [TestMethod()] + public void ParseTest4() + { + var parser = new Ac4PIM2LipidParser(); + var lipid = parser.Parse("Ac4PIM2 18:2_16:0_16:1_18:1");//C89H159O25P + var lipidMass = new[] + { + MassDiffDictionary.CarbonMass * 89, + MassDiffDictionary.HydrogenMass * 159, + MassDiffDictionary.OxygenMass * 25, + MassDiffDictionary.PhosphorusMass * 1, + }.Sum(); + Assert.AreEqual(lipidMass, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.Ac4PIM2, lipid.LipidClass); + } + } } \ No newline at end of file diff --git a/tests/Common/CommonStandardTests/Lipidomics/PCLipidParserTests.cs b/tests/Common/CommonStandardTests/Lipidomics/PCLipidParserTests.cs index cdbbd83c8..7efaf3b14 100644 --- a/tests/Common/CommonStandardTests/Lipidomics/PCLipidParserTests.cs +++ b/tests/Common/CommonStandardTests/Lipidomics/PCLipidParserTests.cs @@ -14,6 +14,10 @@ public void ParseTest() { Assert.AreEqual(757.5621552, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.PC, lipid.LipidClass); + lipid = parser.Parse("PC 34:2;O2"); + Assert.AreEqual(789.55198, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.OxPC, lipid.LipidClass); + lipid = parser.Parse("PC 16:0_18:2"); Assert.AreEqual(757.5621552, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.PC, lipid.LipidClass); @@ -22,6 +26,10 @@ public void ParseTest() { Assert.AreEqual(757.5621552, lipid.Mass, 0.01); Assert.AreEqual(LbmClass.PC, lipid.LipidClass); + lipid = parser.Parse("PC 16:0/18:2;O2"); + Assert.AreEqual(789.55198, lipid.Mass, 0.01); + Assert.AreEqual(LbmClass.OxPC, lipid.LipidClass); + lipid = parser.Parse("PC O-16:0/18:2"); Assert.IsNull(lipid); diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/CompMs.Common.Lipidomics.SourceGeneratorTests.csproj b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/CompMs.Common.Lipidomics.SourceGeneratorTests.csproj new file mode 100644 index 000000000..4da65a9ee --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/CompMs.Common.Lipidomics.SourceGeneratorTests.csproj @@ -0,0 +1,63 @@ + + + + net8.0 + enable + enable + latest + + + + + + + + + + + + Analyzer + true + + + + + + + + + + + + + + + true + + + Cid + + + + + + Always + + + Always + + + Always + + + + + + Always + + + Always + + + + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Constants.xml b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Constants.xml new file mode 100644 index 000000000..261e02782 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Constants.xml @@ -0,0 +1,35 @@ + + + MassDiffDictionary.ProtonMass + e + + MassDiffDictionary.CarbonMass + MassDiffDictionary.HydrogenMass + MassDiffDictionary.NitrogenMass + MassDiffDictionary.OxygenMass + MassDiffDictionary.SulfurMass + MassDiffDictionary.PhosphorusMass + 22.98976928 + MassDiffDictionary.Hydrogen2Mass + + MassDiffDictionary.CarbonMass + MassDiffDictionary.HydrogenMass + MassDiffDictionary.NitrogenMass + MassDiffDictionary.OxygenMass + MassDiffDictionary.SulfurMass +

MassDiffDictionary.PhosphorusMass

+ Sodium + MassDiffDictionary.Hydrogen2Mass + + H * 1.0 + C * 1 + O * 2.0 + H * 3.0 + C * 2 + O * 2.0 + H * 1.0 + C * 1 + O * 3.0 + MassDiffDictionary.HydrogenMass * 2 + MassDiffDictionary.OxygenMass + + Sodium - e + N * 1.0 + H * 3.0 + Proton + H * 1.0 + C * 1 + O * 2.0 + e + H * 3.0 + C * 2 + O * 2.0 + e + H * 1.0 + C * 1 + O * 3.0 + e + + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/ContextTests.cs b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/ContextTests.cs new file mode 100644 index 000000000..deae07444 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/ContextTests.cs @@ -0,0 +1,42 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator.Tests; + +[TestClass()] +public class ContextTests +{ + private Context _ctx = default!; + + [TestInitialize] + public void Initialize() { + _ctx = new Context([("H", "1"), ("C", "12"), ("O", "16"), ("N", "14")]); + } + + [DataTestMethod()] + [DataRow("M", "M")] + [DataRow("H", "H")] + [DataRow("C * 12 + H * 24 + O * 12", "C12H24O12")] + [DataRow("22.98976928", "22.98976928")] + [DataRow("C + H * 2 + O", "121")] + public void ResolveTest(string expected, string raw) { + var term = new Term() { Raw = raw, }; + var actual = _ctx.Resolve(term); + Assert.AreEqual(expected, actual); + } + + [DataTestMethod()] + [DataRow("(M)", "M")] + [DataRow("(M) * 2", "2M")] + [DataRow("(H * 2 + O)", "H2O")] + [DataRow("(H * 2 + O) * 2", "2H2O")] + [DataRow("(M) + (H)", "M+H")] + [DataRow("(M) + (H) * 2", "M+2H")] + [DataRow("(M) * 2 + (H)", "2M+H")] + [DataRow("(H * 2 + O) * 0.5", "H2O/2")] + [DataRow("(C * 11 + H * 17 + N + O * 8) * -0.5", "-C11H17NO8/2")] + + public void Resolve_Sentence(string expected, string raw) { + var parser = new FormulaSentenceParser(); + var sentence = parser.Parse(raw)!; + var actual = _ctx.Resolve(sentence); + Assert.AreEqual(expected, actual); + } +} \ No newline at end of file diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaSentenceParserTest.cs b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaSentenceParserTest.cs new file mode 100644 index 000000000..3a44e7f63 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaSentenceParserTest.cs @@ -0,0 +1,39 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator.Tests; + +[TestClass] +public class FormulaSentenceParserTest +{ + [DataTestMethod] + [DataRow(1, "C12H24O12")] + [DataRow(1, "2H")] + [DataRow(2, "M+H")] + [DataRow(2, "M-2H")] + [DataRow(3, "M+H-H2O")] + [DataRow(2, "M+22.98976928")] + [DataRow(1, "13")] + [DataRow(1, "H2O/2")] + + public void Parse_CanParseTest(int expected, string sentence) { + var parser = new FormulaSentenceParser(); + var actual = parser.Parse(sentence); + Assert.IsNotNull(actual); + Assert.AreEqual(expected, actual.Terms.Length); + } + + [DataTestMethod] + [DataRow(new[] { 1d, }, "C12H24O12")] + [DataRow(new[] { 2d, }, "2H")] + [DataRow(new[] { 1d, 1d }, "M+H")] + [DataRow(new[] { 1d, -2d }, "M-2H")] + [DataRow(new[] { 1d, 1d, -1d, }, "M+H-H2O")] + [DataRow(new[] { 1d, 1d, }, "M+22.98976928")] + [DataRow(new[] { 2d, }, "2H2O")] + [DataRow(new[] { 0.5d, }, "H2O/2")] + + public void Parse_FactorIsCorrectTest(double[] expected, string sentence) { + var parser = new FormulaSentenceParser(); + var actual = parser.Parse(sentence); + Assert.IsNotNull(actual); + CollectionAssert.AreEqual(expected, actual.Terms.Select(t => t.Item2).ToList()); + } +} diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaStringParserTests.cs b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaStringParserTests.cs new file mode 100644 index 000000000..16107488c --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/FormulaStringParserTests.cs @@ -0,0 +1,61 @@ +namespace CompMs.Common.Lipidomics.SourceGenerator.Tests; + +[TestClass] +public class FormulaStringParserTests +{ + [DataTestMethod] + [DataRow(true, "C12H24O12")] + [DataRow(false, "12")] + [DataRow(false, "\n12\n")] + [DataRow(false, "\n12\n 24\n")] + public void CanConvertToFormulaDictionaryTest(bool expected, string formulaString) { + var result = FormulaStringParser.CanConvertToFormulaDictionary(formulaString); + Assert.AreEqual(expected, result); + } + + [DataTestMethod] + [DataRow(false, "C12H24O12")] + [DataRow(true, "12")] + [DataRow(true, "\n12\n")] + [DataRow(true, " 12 24 ")] + [DataRow(false, " 12 24 aaaa")] + [DataRow(false, " 12 ")] + [DataRow(false, " 1224")] + public void IsMarkupFormulaTest(bool expected, string markupFormula) { + var actual = FormulaStringParser.IsMarkupFormula(markupFormula, ["Carbon", "Hydrogen", "Oxygen"]); + Assert.AreEqual(expected, actual); + } + + [DataTestMethod] + [DataRow("123", "A:4,B:2")] + [DataRow("51015", "X:5,Y:10,Z:15")] + [DataRow("7", "Item:7")] + [DataRow("000", "A:0")] + [DataRow("123", "Val:6")] + public void ParseMarkupFormula_ValidMarkup_ReturnsExpectedDictionary(string markupBody, string expectedResult) { + var expected = new Dictionary(); + if (!string.IsNullOrEmpty(expectedResult)) { + foreach (var pair in expectedResult.Split(',')) { + var parts = pair.Split(':'); + expected[parts[0]] = int.Parse(parts[1]); + } + } + + var resultDict = FormulaStringParser.ParseMarkupFormula(markupBody); + CollectionAssert.AreEquivalent(expected, resultDict); + } + + [TestMethod] + public void ParseMarkupFormula_NoElements_ReturnsEmptyDictionary() { + var actual = FormulaStringParser.ParseMarkupFormula(string.Empty); + Assert.IsTrue(actual.Count == 0); + } + + [TestMethod] + public void ParseMarkupFormula_NonNumericValue_ThrowsException() { + string badValue = "abc3"; + Assert.ThrowsException(() => { + FormulaStringParser.ParseMarkupFormula(badValue); + }); + } +} diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Cer.msp b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Cer.msp new file mode 100644 index 000000000..c9daca4c6 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Cer.msp @@ -0,0 +1,16550 @@ +NAME: AHexCer (O-14:0)14:0;O2/18:1;O +PRECURSORMZ: 942.7251 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H99NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCCCCCCC +INCHIKEY: JCGGRYCQXDUREL-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +942.725101 1 +896.719622 999 +712.536907 200 +694.526342 175 +686.521256 200 +668.510692 175 +524.468433 20 +506.457868 150 +227.201654 100 + +NAME: AHexCer (O-18:1)14:0;O2/18:1;O +PRECURSORMZ: 996.7721 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C56H105NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: BRUOUADECJBTBP-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +996.772051 1 +950.766572 999 +766.583857 200 +748.573292 175 +686.521256 200 +668.510692 175 +524.468433 20 +506.457868 150 +281.248604 100 + +NAME: AHexCer (O-20:4)14:0;O2/18:1;O +PRECURSORMZ: 1018.7564 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C58H103NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: LKHIVASVBBRACV-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1018.756401 1 +972.750922 999 +788.568207 200 +770.557642 175 +686.521256 200 +668.510692 175 +524.468433 20 +506.457868 150 +303.232954 100 + +NAME: AHexCer (O-14:0)14:0;O2/20:4;O +PRECURSORMZ: 964.7095 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C54H97NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCCCCCCC +INCHIKEY: WITQTMBXIZSJPA-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +964.709451 1 +918.703972 999 +734.521256 200 +716.510692 175 +708.505606 200 +690.495042 175 +546.452783 20 +528.442218 150 +227.201654 100 + +NAME: AHexCer (O-18:1)14:0;O2/20:4;O +PRECURSORMZ: 1018.7564 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C58H103NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KKHPEMIKTZKXOJ-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1018.756401 1 +972.750922 999 +788.568207 200 +770.557642 175 +708.505606 200 +690.495042 175 +546.452783 20 +528.442218 150 +281.248604 100 + +NAME: AHexCer (O-20:4)14:0;O2/20:4;O +PRECURSORMZ: 1040.7408 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C60H101NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VPSKTFXWLHQGFI-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1040.740751 1 +994.735272 999 +810.552557 200 +792.541992 175 +708.505606 200 +690.495042 175 +546.452783 20 +528.442218 150 +303.232954 100 + +NAME: AHexCer (O-14:0)18:1;O2/14:0;O +PRECURSORMZ: 942.7251 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H99NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCCCCCCC +INCHIKEY: NYUPNTGCIXFKAG-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +942.725101 1 +896.719622 999 +686.521256 200 +668.510692 175 +658.489956 200 +640.479392 175 +524.468433 20 +506.457868 150 +227.201654 100 + +NAME: AHexCer (O-18:1)18:1;O2/14:0;O +PRECURSORMZ: 996.7721 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C56H105NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NQWGAAPABFJGGH-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +996.772051 1 +950.766572 999 +712.536907 200 +694.526342 175 +686.521256 200 +668.510692 175 +524.468433 20 +506.457868 150 +281.248604 100 + +NAME: AHexCer (O-20:4)18:1;O2/14:0;O +PRECURSORMZ: 1018.7564 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C58H103NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FIWBHPVQWSOBAB-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1018.756401 1 +972.750922 999 +734.521256 200 +716.510692 175 +686.521256 200 +668.510692 175 +524.468433 20 +506.457868 150 +303.232954 100 + +NAME: AHexCer (O-14:0)18:1;O2/20:4;O +PRECURSORMZ: 1018.7564 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C58H103NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCCCCCCC +INCHIKEY: HWAXAFQRRUUJCX-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1018.756401 1 +972.750922 999 +762.552557 200 +744.541992 175 +734.521256 200 +716.510692 175 +600.499733 20 +582.489169 150 +227.201654 100 + +NAME: AHexCer (O-18:1)18:1;O2/20:4;O +PRECURSORMZ: 1072.8034 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C62H109NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JJPRHUAKPOGFHL-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1072.803352 1 +1026.797872 999 +788.568207 200 +770.557642 175 +762.552557 200 +744.541992 175 +600.499733 20 +582.489169 150 +281.248604 100 + +NAME: AHexCer (O-20:4)18:1;O2/20:4;O +PRECURSORMZ: 1094.7877 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C64H107NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: JCBYWHAKHAEETN-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +1094.787701 1 +1048.782222 999 +810.552557 200 +792.541992 175 +762.552557 200 +744.541992 175 +600.499733 20 +582.489169 150 +303.232954 100 + +NAME: AHexCer (O-14:0)14:0;O2/18:1;O +PRECURSORMZ: 880.7236 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C52H99NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCCCCCCC +INCHIKEY: JCGGRYCQXDUREL-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +880.72361 999 +526.482986 175 +508.472421 150 +490.461857 150 +373.258465 200 +228.232191 100 +210.221626 200 +198.221626 50 +185.189992 150 + +NAME: AHexCer (O-18:1)14:0;O2/18:1;O +PRECURSORMZ: 934.7706 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C56H105NO10 +SMILES: O=C(OCC1OC(OCC(NC(=O)C(O)CCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: BRUOUADECJBTBP-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +934.77056 999 +526.482986 175 +508.472421 150 +490.461857 150 +427.305415 200 +228.232191 100 +210.221626 200 +198.221626 50 +185.189992 150 + +NAME: 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18:1;O3/14:0(2OH,3OH) +PRECURSORMZ: 602.4637 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCCCCCCCC +INCHIKEY: NGSSLOQBUVKSIA-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +602.463742 10 +556.458262 999 +538.447698 50 +372.275547 999 + +NAME: Cer 18:1;O3/20:4(2OH,3OH) +PRECURSORMZ: 678.495 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H67NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RCRZNNBNMHGTME-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +678.495042 10 +632.489562 999 +614.478998 50 +372.275547 999 + +NAME: Cer 14:0;O3/18:1(2OH,3OH) +PRECURSORMZ: 616.4794 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCCC=CCCCCCCCC +INCHIKEY: RSGOKNCUKYMECX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +616.479392 10 +556.458262 999 +538.447698 50 +318.228597 999 + +NAME: Cer 14:0;O3/20:4(2OH,3OH) +PRECURSORMZ: 638.4637 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H61NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WPSBQIAVHAWJGP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +638.463742 10 +578.442612 999 +560.432048 50 +318.228597 999 + +NAME: Cer 18:1;O3/14:0(2OH,3OH) +PRECURSORMZ: 616.4794 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCCCCCCCC +INCHIKEY: NGSSLOQBUVKSIA-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +616.479392 10 +556.458262 999 +538.447698 50 +372.275547 999 + +NAME: Cer 18:1;O3/20:4(2OH,3OH) +PRECURSORMZ: 692.5107 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H67NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RCRZNNBNMHGTME-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +692.510692 10 +632.489562 999 +614.478998 50 +372.275547 999 + +NAME: Cer 14:0;O3/18:1(2OH,3OH) +PRECURSORMZ: 556.4583 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCCC=CCCCCCCCC +INCHIKEY: RSGOKNCUKYMECX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +556.458262 999 +538.447698 50 +318.228597 999 + +NAME: Cer 14:0;O3/20:4(2OH,3OH) +PRECURSORMZ: 578.4426 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H61NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WPSBQIAVHAWJGP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +578.442612 999 +560.432048 50 +318.228597 999 + +NAME: Cer 18:1;O3/14:0(2OH,3OH) +PRECURSORMZ: 556.4583 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCCCCCCCC +INCHIKEY: NGSSLOQBUVKSIA-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +556.458262 999 +538.447698 50 +372.275547 999 + +NAME: Cer 18:1;O3/20:4(2OH,3OH) +PRECURSORMZ: 632.4896 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H67NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RCRZNNBNMHGTME-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +632.489562 999 +614.478998 50 +372.275547 999 + +NAME: Cer 14:0;O3/18:1(2OH,3OH) +PRECURSORMZ: 558.4728 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCCC=CCCCCCCCC +INCHIKEY: RSGOKNCUKYMECX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +558.472815 300 +540.46225 999 +522.451686 400 +504.441121 100 +356.279535 100 +314.26897 100 +262.23767 100 +244.227106 600 +226.216541 400 +208.205976 400 + +NAME: Cer 14:0;O3/20:4(2OH,3OH) +PRECURSORMZ: 580.4572 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C34H61NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WPSBQIAVHAWJGP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +580.457165 300 +562.4466 999 +544.436036 400 +526.425471 100 +378.263885 100 +336.25332 100 +262.23767 100 +244.227106 600 +226.216541 400 +208.205976 400 + +NAME: Cer 18:1;O3/14:0(2OH,3OH) +PRECURSORMZ: 558.4728 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCCCCCCCC +INCHIKEY: NGSSLOQBUVKSIA-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +558.472815 300 +540.46225 999 +522.451686 400 +504.441121 100 +316.28462 100 +302.232585 100 +298.274056 600 +280.263491 400 +262.252926 400 +260.22202 100 + +NAME: Cer 18:1;O3/20:4(2OH,3OH) +PRECURSORMZ: 634.5041 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H67NO6 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)C(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RCRZNNBNMHGTME-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ABP +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +634.504115 300 +616.493551 999 +598.482986 400 +580.472421 100 +378.263885 100 +336.25332 100 +316.28462 100 +298.274056 600 +280.263491 400 +262.252926 400 + +NAME: Cer 14:0;O2/18:1(2OH) +PRECURSORMZ: 570.4739 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: BPBHMMGJTZLKOX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +570.473912 10 +524.468433 999 +506.457868 50 +492.442218 50 +476.447304 50 +279.232954 50 +251.238039 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(2OH) +PRECURSORMZ: 592.4583 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FJVQDCGDDQBLPJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +592.458262 10 +546.452783 999 +528.442218 50 +514.426568 50 +498.431654 50 +301.217304 50 +273.222389 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer 14:0;O2/18:1(2OH) +PRECURSORMZ: 584.4896 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: BPBHMMGJTZLKOX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +584.489562 10 +524.468433 999 +506.457868 50 +492.442218 50 +476.447304 50 +279.232954 50 +251.238039 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(2OH) +PRECURSORMZ: 606.4739 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FJVQDCGDDQBLPJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +606.473912 10 +546.452783 999 +528.442218 50 +514.426568 50 +498.431654 50 +301.217304 50 +273.222389 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer 14:0;O2/18:1(2OH) +PRECURSORMZ: 524.4684 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: BPBHMMGJTZLKOX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +524.468433 999 +506.457868 50 +492.442218 50 +476.447304 50 +279.232954 50 +251.238039 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(2OH) +PRECURSORMZ: 546.4528 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FJVQDCGDDQBLPJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_ADS +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +546.452783 999 +528.442218 50 +514.426568 50 +498.431654 50 +301.217304 50 +273.222389 200 +244.228203 100 +240.196903 100 +226.217638 50 +222.186338 50 +212.201988 100 +183.175439 100 + +NAME: Cer_d9 18:1;O3/16:0(2OH) +PRECURSORMZ: 577.5511 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H58D9NO5 +SMILES: OCC(NC(C(CCCCCCCCCCC(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])O)=O)C(\C=C\C(CCCCCCCCCCCC)O)O +INCHIKEY: FDCYWFADVRIZMH-IESXHXJBSA-N +COMPOUNDCLASS: Cer_AH_d9 +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +577.551139 999 +323.326558 100 +303.300344 500 +294.243853 500 +284.259503 500 +280.284359 300 +266.248938 500 +234.27888 999 + +NAME: Cer_d9 18:1;O3/16:0(2OH) +PRECURSORMZ: 579.5657 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C34H58D9NO5 +SMILES: OCC(NC(C(CCCCCCCCCCC(C(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])O)=O)C(\C=C\C(CCCCCCCCCCCC)O)O +INCHIKEY: FDCYWFADVRIZMH-IESXHXJBSA-N +COMPOUNDCLASS: Cer_AH_d9 +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +579.565691 1 +561.555127 100 +543.544562 200 +525.533997 50 +323.325461 300 +298.274056 100 +280.263491 999 +262.252926 300 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 540.4633 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C=CC(O)CCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: UJVWPBUZZGBBCW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AH +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +540.463348 999 +294.243853 500 +286.238768 100 +284.259503 500 +266.248938 500 +266.212553 500 +243.196568 300 +197.191089 999 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 616.4946 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C=CC(O)CCCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VUVQDTHDBLPIAO-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AH +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +616.494648 999 +362.270068 100 +342.243853 500 +319.227868 300 +294.243853 500 +284.259503 500 +273.222389 999 +266.248938 500 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 542.4779 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C=CC(O)CCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: UJVWPBUZZGBBCW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AH +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +542.477901 1 +524.467336 100 +506.456771 200 +488.446206 50 +298.274056 100 +286.23767 300 +280.263491 999 +262.252926 300 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 618.5092 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C=CC(O)CCCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VUVQDTHDBLPIAO-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AH +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +618.509201 1 +600.498636 100 +582.488071 200 +564.477507 50 +362.26897 300 +298.274056 100 +280.263491 999 +262.252926 300 + +NAME: Cer 14:0;O3/18:1(2OH) +PRECURSORMZ: 586.4688 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: WGSZJZJUZPMUCN-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +586.468827 10 +540.463348 999 +352.285718 100 +297.243519 400 +251.238039 200 +169.159789 200 + +NAME: Cer 14:0;O3/20:4(2OH) +PRECURSORMZ: 608.4532 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C34H61NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +608.453177 10 +562.447698 999 +374.270068 100 +319.227868 400 +273.222389 200 +169.159789 200 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 586.4688 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +586.468827 10 +540.463348 999 +298.238768 100 +243.196568 400 +223.206739 200 +197.191089 200 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 662.5001 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: HUDQBQIHJNBFRW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +662.500127 10 +616.494648 999 +374.270068 100 +319.227868 400 +273.222389 200 +223.206739 200 + +NAME: Cer 14:0;O3/18:1(2OH) +PRECURSORMZ: 524.4673 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: WGSZJZJUZPMUCN-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +524.467336 999 +506.456771 400 +488.446206 50 +262.23767 200 +244.227106 400 +226.216541 600 +208.205976 800 + +NAME: Cer 14:0;O3/20:4(2OH) +PRECURSORMZ: 546.4517 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C34H61NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +546.451686 999 +528.441121 400 +510.430556 50 +262.23767 200 +244.227106 400 +226.216541 600 +208.205976 800 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 524.4673 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +524.467336 999 +506.456771 400 +488.446206 50 +316.28462 200 +298.274056 400 +280.263491 600 +262.252926 800 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 600.4986 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: HUDQBQIHJNBFRW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +600.498636 999 +582.488071 400 +564.477507 50 +316.28462 200 +298.274056 400 +280.263491 600 +262.252926 800 + +NAME: Cer 14:0;O3/18:1(2OH) +PRECURSORMZ: 600.4845 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: WGSZJZJUZPMUCN-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +600.484477 10 +540.463348 999 +352.285718 100 +297.243519 400 +251.238039 200 +169.159789 200 + +NAME: Cer 14:0;O3/20:4(2OH) +PRECURSORMZ: 622.4688 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H61NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +622.468827 10 +562.447698 999 +374.270068 100 +319.227868 400 +273.222389 200 +169.159789 200 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 600.4845 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +600.484477 10 +540.463348 999 +298.238768 100 +243.196568 400 +223.206739 200 +197.191089 200 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 676.5158 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: HUDQBQIHJNBFRW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +676.515777 10 +616.494648 999 +374.270068 100 +319.227868 400 +273.222389 200 +223.206739 200 + +NAME: Cer 14:0;O3/18:1(2OH) +PRECURSORMZ: 540.4633 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: WGSZJZJUZPMUCN-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +540.463348 999 +352.285718 100 +297.243519 400 +251.238039 200 +169.159789 200 + +NAME: Cer 14:0;O3/20:4(2OH) +PRECURSORMZ: 562.4477 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H61NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +562.447698 999 +374.270068 100 +319.227868 400 +273.222389 200 +169.159789 200 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 540.4633 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +540.463348 999 +298.238768 100 +243.196568 400 +223.206739 200 +197.191089 200 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 616.4946 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: HUDQBQIHJNBFRW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +616.494648 999 +374.270068 100 +319.227868 400 +273.222389 200 +223.206739 200 + +NAME: Cer 14:0;O3/18:1(2OH) +PRECURSORMZ: 542.4779 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: WGSZJZJUZPMUCN-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +542.477901 300 +524.467336 999 +506.456771 400 +488.446206 50 +262.23767 200 +244.227106 400 +226.216541 600 +208.205976 800 + +NAME: Cer 14:0;O3/20:4(2OH) +PRECURSORMZ: 564.4623 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C34H61NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +564.46225 300 +546.451686 999 +528.441121 400 +510.430556 50 +262.23767 200 +244.227106 400 +226.216541 600 +208.205976 800 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 542.4779 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +542.477901 300 +524.467336 999 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+INCHIKEY: ZPYYAEKKYXHEBP-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +586.444195 999 +226.216541 50 + +NAME: Cer 18:1;O3/14:0(2OH) +PRECURSORMZ: 564.4598 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C32H63NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: BKGJVSXOCBWGNL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +564.459845 999 +280.263491 50 + +NAME: Cer 18:1;O3/20:4(2OH) +PRECURSORMZ: 640.4911 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H67NO5 +SMILES: O=C(NC(CO)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: HUDQBQIHJNBFRW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +640.491145 999 +280.263491 50 + +NAME: Cer 18:1;O2/14:0(2OH) +PRECURSORMZ: 570.4739 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: QTRHWTPSLZLMAL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +570.473912 10 +524.468433 999 +506.457868 50 +492.442218 50 +476.447304 100 +280.264588 50 +268.264588 100 +243.196568 100 +242.212553 80 +239.238039 100 +237.222389 100 +225.186004 100 +197.191089 150 + +NAME: Cer 18:1;O2/20:4(2OH) +PRECURSORMZ: 646.5052 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H67NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ASZNJWAOWWLNNE-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +646.505212 10 +600.499733 999 +582.489169 50 +568.473518 50 +552.478604 100 +319.227868 100 +318.243853 80 +301.217304 100 +280.264588 50 +273.222389 150 +268.264588 100 +239.238039 100 +237.222389 100 + +NAME: Cer 18:1;O2/14:0(2OH) +PRECURSORMZ: 584.4896 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: QTRHWTPSLZLMAL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +584.489562 10 +524.468433 999 +506.457868 50 +492.442218 50 +476.447304 100 +280.264588 50 +268.264588 100 +243.196568 100 +242.212553 80 +239.238039 100 +237.222389 100 +225.186004 100 +197.191089 150 + +NAME: Cer 18:1;O2/20:4(2OH) +PRECURSORMZ: 660.5209 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H67NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ASZNJWAOWWLNNE-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AS +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +660.520863 10 +600.499733 999 +582.489169 50 +568.473518 50 +552.478604 100 +319.227868 100 +318.243853 80 +301.217304 100 +280.264588 50 +273.222389 150 +268.264588 100 +239.238039 100 +237.222389 100 + +NAME: Cer 18:1;O2/14:0(2OH) +PRECURSORMZ: 524.4684 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: QTRHWTPSLZLMAL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_AS +RETENTIONTIME: +COMMENT: +Num Peaks: 12 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200 +244.228203 200 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(3OH) +PRECURSORMZ: 592.4583 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZSLLCIDJRWELHX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +592.458262 10 +546.452783 999 +286.238768 999 +254.212553 200 +244.228203 200 +183.175439 100 + +NAME: Cer 14:0;O2/18:1(3OH) +PRECURSORMZ: 584.4896 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: WBUMMBAYPBXBNM-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +584.489562 10 +524.468433 999 +286.238768 999 +254.212553 200 +244.228203 200 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(3OH) +PRECURSORMZ: 606.4739 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZSLLCIDJRWELHX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +606.473912 10 +546.452783 999 +286.238768 999 +254.212553 200 +244.228203 200 +183.175439 100 + +NAME: Cer 14:0;O2/18:1(3OH) +PRECURSORMZ: 524.4684 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: WBUMMBAYPBXBNM-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BDS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +524.468433 999 +286.238768 999 +254.212553 200 +244.228203 200 +183.175439 100 + +NAME: Cer 14:0;O2/20:4(3OH) +PRECURSORMZ: 546.4528 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H61NO4 +SMILES: O=C(NC(CO)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZSLLCIDJRWELHX-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BDS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +546.452783 999 +286.238768 999 +254.212553 200 +244.228203 200 +183.175439 100 + +NAME: Cer 18:1;O2/14:0(3OH) +PRECURSORMZ: 570.4739 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCC +INCHIKEY: DWKYQXRDAQWMHL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +570.473912 10 +524.468433 300 +506.457868 100 +340.285718 999 +310.275153 200 +263.238039 200 +237.222389 200 + +NAME: Cer 18:1;O2/20:4(3OH) +PRECURSORMZ: 646.5052 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H67NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FNDYCCQSFSETPW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +646.505212 10 +600.499733 300 +582.489169 100 +340.285718 999 +310.275153 200 +263.238039 200 +237.222389 200 + +NAME: Cer 18:1;O2/14:0(3OH) +PRECURSORMZ: 584.4896 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO4 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCC +INCHIKEY: DWKYQXRDAQWMHL-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +584.489562 10 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O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FNDYCCQSFSETPW-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_BS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +600.499733 300 +582.489169 100 +340.285718 999 +310.275153 200 +263.238039 200 +237.222389 200 + +NAME: Cer 14:0;O2/18:1(3OH)(FA 14:0) +PRECURSORMZ: 780.6723 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C46H89NO5 +SMILES: O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)CCCCCC=CCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: OABAHONWKZBNAJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_EBDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +780.672278 5 +734.666799 50 +524.468433 20 +506.457868 70 +354.301368 60 +227.201654 999 + +NAME: Cer 14:0;O2/18:1(3OH)(FA 18:1) +PRECURSORMZ: 834.7192 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C50H95NO5 +SMILES: O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)CCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: ULGUZJIIRXXKMB-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_EBDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +834.719228 5 +788.713749 50 +524.468433 20 +506.457868 70 +354.301368 60 +281.248604 999 + +NAME: Cer 14:0;O2/18:1(3OH)(FA 20:4) +PRECURSORMZ: 856.7036 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H93NO5 +SMILES: O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)CCCCCC=CCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: USBIIMRGABDIKZ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_EBDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +856.703578 5 +810.698099 50 +524.468433 20 +506.457868 70 +354.301368 60 +303.232954 999 + +NAME: Cer 14:0;O2/20:4(3OH)(FA 14:0) +PRECURSORMZ: 802.6566 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C48H87NO5 +SMILES: O=C(OC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)CCCCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCCC +INCHIKEY: XHQCZCIFAGGIBT-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_EBDS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +802.656628 5 +756.651148 50 +546.452783 20 +528.442218 70 +376.285718 60 +227.201654 999 + +NAME: Cer 14:0;O2/20:4(3OH)(FA 18:1) +PRECURSORMZ: 856.7036 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H93NO5 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OCC(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(\C=C\CCCCCCCCCCC(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])O +INCHIKEY: MUQBXENBHQWWAY-GXZBWUKWSA-N +COMPOUNDCLASS: Cer_NS_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +751.803145 100 +733.79258 100 +480.513892 100 +289.323078 200 +271.312514 999 +259.312514 200 + +NAME: Cer_d7 18:1;O2/32:0 +PRECURSORMZ: 827.8203 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C50H92D7NO3 +SMILES: OCC(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(\C=C\CCCCCCCCCCC(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])O +INCHIKEY: MUQBXENBHQWWAY-GXZBWUKWSA-N +COMPOUNDCLASS: Cer_NS_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +827.820286 100 +767.799157 999 +737.788592 300 +735.772942 200 +719.778027 200 +520.509904 200 +504.514989 500 +478.499339 300 +461.47279 300 +270.281976 300 +244.266326 300 + +NAME: Cer_d7 18:1;O2/32:0 +PRECURSORMZ: 767.7992 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C50H92D7NO3 +SMILES: OCC(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(\C=C\CCCCCCCCCCC(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])O +INCHIKEY: MUQBXENBHQWWAY-GXZBWUKWSA-N +COMPOUNDCLASS: Cer_NS_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +767.799157 999 +737.788592 300 +735.772942 200 +719.778027 200 +520.509904 200 +504.514989 500 +478.499339 300 +461.47279 300 +270.281976 300 +244.266326 300 + +NAME: Cer_d7 18:1;O2/32:0 +PRECURSORMZ: 769.8137 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C50H92D7NO3 +SMILES: OCC(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(\C=C\CCCCCCCCCCC(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])O +INCHIKEY: MUQBXENBHQWWAY-GXZBWUKWSA-N +COMPOUNDCLASS: Cer_NS_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +769.81371 50 +751.803145 100 +733.79258 100 +480.513892 100 +289.323078 200 +271.312514 999 +259.312514 200 + +NAME: Cer_d7 18:1;O2/32:0 +PRECURSORMZ: 791.7957 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C50H92D7NO3 +SMILES: OCC(NC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)C(\C=C\CCCCCCCCCCC(C(C([2H])([2H])[2H])([2H])[2H])([2H])[2H])O +INCHIKEY: MUQBXENBHQWWAY-GXZBWUKWSA-N +COMPOUNDCLASS: Cer_NS_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +791.795654 999 +271.312514 50 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 554.479 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +554.478998 100 +508.473518 999 +478.462954 300 +476.447304 200 +460.452389 200 +268.228203 200 +263.238039 300 +252.233288 500 +237.222389 300 +226.217638 300 +209.191089 300 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 630.5103 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +630.510298 100 +584.504819 999 +554.494254 300 +552.478604 200 +536.483689 200 +344.259503 200 +328.264588 500 +302.248938 300 +285.222389 300 +263.238039 300 +237.222389 300 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 492.4775 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +492.477507 100 +474.466942 100 +282.279141 200 +264.268576 999 +252.268576 200 +228.232191 100 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 568.5088 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +568.508807 100 +550.498242 100 +304.263491 100 +282.279141 200 +264.268576 999 +252.268576 200 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 568.4946 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +568.494648 100 +508.473518 999 +478.462954 300 +476.447304 200 +460.452389 200 +268.228203 200 +263.238039 300 +252.233288 500 +237.222389 300 +226.217638 300 +209.191089 300 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 644.5259 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +644.525948 100 +584.504819 999 +554.494254 300 +552.478604 200 +536.483689 200 +344.259503 200 +328.264588 500 +302.248938 300 +285.222389 300 +263.238039 300 +237.222389 300 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 508.4735 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +508.473518 999 +478.462954 300 +476.447304 200 +460.452389 200 +268.228203 200 +263.238039 300 +252.233288 500 +237.222389 300 +226.217638 300 +209.191089 300 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 584.5048 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +584.504819 999 +554.494254 300 +552.478604 200 +536.483689 200 +344.259503 200 +328.264588 500 +302.248938 300 +285.222389 300 +263.238039 300 +237.222389 300 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 510.4881 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +510.488071 50 +492.477507 100 +474.466942 100 +282.279141 200 +264.268576 999 +252.268576 200 +228.232191 100 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 586.5194 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +586.519371 50 +568.508807 100 +550.498242 100 +304.263491 100 +282.279141 200 +264.268576 999 +252.268576 200 + +NAME: Cer 18:1;O2/14:0 +PRECURSORMZ: 532.47 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C32H63NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: ZKRPGPZHULJLKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +532.470016 999 +264.268576 50 + +NAME: Cer 18:1;O2/20:4 +PRECURSORMZ: 608.5013 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H67NO3 +SMILES: O=C(NC(CO)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: VSYWEZHQFWHKJK-UHFFFAOYSA-N +COMPOUNDCLASS: Cer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +608.501316 999 +264.268576 50 + +NAME: SPB 18:0;O2 +PRECURSORMZ: 302.3054 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C18H39NO2 +SMILES: OCC(N)C(O)CCCCCCCCCCCCCCC +INCHIKEY: OTKJDMGTUTTYMP-UHFFFAOYSA-N +COMPOUNDCLASS: DHSph +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +302.305356 50 +284.294791 400 +266.284227 300 +254.284227 999 +95.085527 550 +81.069877 600 + +NAME: GD1a 14:0;O2/14:0 +PRECURSORMZ: 864.4385 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LVPTYCVJXOXICW-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +864.438537 1 +780.546768 50 +762.536203 100 +657.234889 300 +618.493945 50 +600.48338 100 +456.441121 50 +438.430556 500 +420.419992 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 14:0;O2/18:1 +PRECURSORMZ: 891.462 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNDJIRJMGYQMEA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +891.462012 1 +834.593718 50 +816.583153 100 +672.540895 50 +657.234889 300 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 14:0;O2/20:4 +PRECURSORMZ: 902.4542 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QPKYRFWKVRAVNQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +902.454187 1 +856.578068 50 +838.567503 100 +694.525245 50 +676.51468 100 +657.234889 300 +532.472421 50 +514.461857 500 +496.451292 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 18:1;O2/14:0 +PRECURSORMZ: 891.462 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: WZUJCYPFKIEDCP-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +891.462012 1 +834.593718 50 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O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FEURYXLPXOTBHK-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +929.477662 1 +910.625018 50 +892.614454 100 +748.572195 50 +730.56163 100 +657.234889 300 +586.519371 50 +568.508807 500 +550.498242 50 +366.139472 200 +292.102693 600 +274.092128 999 +264.268576 100 +204.086649 500 + +NAME: GD1a 28:0;O2 +PRECURSORMZ: 862.424 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LVPTYCVJXOXICW-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +862.423984 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 32:1;O2 +PRECURSORMZ: 889.4475 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNDJIRJMGYQMEA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +889.447459 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 34:4;O2 +PRECURSORMZ: 900.4396 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QPKYRFWKVRAVNQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +900.439634 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 36:2;O2 +PRECURSORMZ: 916.4709 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RFSZSTHBTGEEBT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +916.470934 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 38:5;O2 +PRECURSORMZ: 927.4631 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FEURYXLPXOTBHK-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +927.463109 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 14:0;O2/14:0 +PRECURSORMZ: 881.4651 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LVPTYCVJXOXICW-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +881.465086 1 +780.546768 50 +762.536203 100 +657.234889 300 +618.493945 50 +600.48338 100 +456.441121 50 +454.155516 50 +438.430556 500 +420.419992 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 14:0;O2/18:1 +PRECURSORMZ: 908.4886 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNDJIRJMGYQMEA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +908.488561 1 +834.593718 50 +816.583153 100 +672.540895 50 +657.234889 300 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 14:0;O2/20:4 +PRECURSORMZ: 919.4807 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QPKYRFWKVRAVNQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +919.480736 1 +856.578068 50 +838.567503 100 +694.525245 50 +676.51468 100 +657.234889 300 +532.472421 50 +514.461857 500 +496.451292 50 +454.155516 50 +366.139472 200 +292.102693 600 +274.092128 999 +210.221626 100 +204.086649 500 + +NAME: GD1a 18:1;O2/14:0 +PRECURSORMZ: 908.4886 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: WZUJCYPFKIEDCP-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +908.488561 1 +834.593718 50 +816.583153 100 +672.540895 50 +657.234889 300 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 200 +292.102693 600 +274.092128 999 +264.268576 100 +204.086649 500 + +NAME: GD1a 18:1;O2/18:1 +PRECURSORMZ: 935.512 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RFSZSTHBTGEEBT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +935.512036 1 +888.640668 50 +870.630104 100 +726.587845 50 +708.57728 100 +657.234889 300 +564.535021 50 +546.524457 500 +528.513892 50 +454.155516 50 +366.139472 200 +292.102693 600 +274.092128 999 +264.268576 100 +204.086649 500 + +NAME: GD1a 18:1;O2/20:4 +PRECURSORMZ: 946.5042 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FEURYXLPXOTBHK-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +946.504211 1 +910.625018 50 +892.614454 100 +748.572195 50 +730.56163 100 +657.234889 300 +586.519371 50 +568.508807 500 +550.498242 50 +454.155516 50 +366.139472 200 +292.102693 600 +274.092128 999 +264.268576 100 +204.086649 500 + +NAME: GD1a 28:0;O2 +PRECURSORMZ: 1725.8552 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LVPTYCVJXOXICW-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1725.855244 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 32:1;O2 +PRECURSORMZ: 1779.9022 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNDJIRJMGYQMEA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1779.902194 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 34:4;O2 +PRECURSORMZ: 1801.8865 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QPKYRFWKVRAVNQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1801.886544 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 36:2;O2 +PRECURSORMZ: 1833.9491 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RFSZSTHBTGEEBT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1833.949144 999 +290.08814 100 +87.008768 100 + +NAME: GD1a 38:5;O2 +PRECURSORMZ: 1855.9335 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(OC(OC4C(OC(OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)C(O)C4OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)CO)C3NC(=O)C)CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FEURYXLPXOTBHK-UHFFFAOYSA-N +COMPOUNDCLASS: GD1a +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1855.933494 999 +290.08814 100 +87.008768 100 + +NAME: GD1b 14:0;O2/14:0 +PRECURSORMZ: 864.4385 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNOCKCOXOBGJFT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +864.438537 1 +780.546768 50 +762.536203 100 +618.493945 50 +600.48338 100 +456.441121 50 +454.155516 50 +438.430556 500 +420.419992 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 14:0;O2/18:1 +PRECURSORMZ: 891.462 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MGSKUCFVWVZIJZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +891.462012 1 +834.593718 50 +816.583153 100 +672.540895 50 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 14:0;O2/20:4 +PRECURSORMZ: 902.4542 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: JVQHPFRTBMKMLQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +902.454187 1 +856.578068 50 +838.567503 100 +694.525245 50 +676.51468 100 +532.472421 50 +514.461857 500 +496.451292 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 18:1;O2/14:0 +PRECURSORMZ: 891.462 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GHNSMSOKJZUMKR-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +891.462012 1 +834.593718 50 +816.583153 100 +672.540895 50 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 18:1;O2/18:1 +PRECURSORMZ: 918.4855 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FGLUGKMRPSGIGA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +918.485487 1 +888.640668 50 +870.630104 100 +726.587845 50 +708.57728 100 +564.535021 50 +546.524457 500 +528.513892 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 18:1;O2/20:4 +PRECURSORMZ: 929.4777 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RWRIWYBSBOMGPI-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +929.477662 1 +910.625018 50 +892.614454 100 +748.572195 50 +730.56163 100 +586.519371 50 +568.508807 500 +550.498242 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 28:0;O2 +PRECURSORMZ: 862.424 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNOCKCOXOBGJFT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +862.423984 999 +581.183557 700 +290.08814 999 +87.008768 100 + +NAME: GD1b 32:1;O2 +PRECURSORMZ: 889.4475 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MGSKUCFVWVZIJZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +889.447459 999 +581.183557 700 +290.08814 999 +87.008768 100 + +NAME: GD1b 34:4;O2 +PRECURSORMZ: 900.4396 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: JVQHPFRTBMKMLQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +900.439634 999 +581.183557 700 +290.08814 999 +87.008768 100 + +NAME: GD1b 36:2;O2 +PRECURSORMZ: 916.4709 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FGLUGKMRPSGIGA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +916.470934 999 +581.183557 700 +290.08814 999 +87.008768 100 + +NAME: GD1b 38:5;O2 +PRECURSORMZ: 927.4631 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RWRIWYBSBOMGPI-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +927.463109 999 +581.183557 700 +290.08814 999 +87.008768 100 + +NAME: GD1b 14:0;O2/14:0 +PRECURSORMZ: 881.4651 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNOCKCOXOBGJFT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +881.465086 1 +780.546768 50 +762.536203 100 +618.493945 50 +600.48338 100 +456.441121 50 +454.155516 50 +438.430556 500 +420.419992 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 14:0;O2/18:1 +PRECURSORMZ: 908.4886 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MGSKUCFVWVZIJZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +908.488561 1 +834.593718 50 +816.583153 100 +672.540895 50 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 14:0;O2/20:4 +PRECURSORMZ: 919.4807 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: JVQHPFRTBMKMLQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +919.480736 1 +856.578068 50 +838.567503 100 +694.525245 50 +676.51468 100 +532.472421 50 +514.461857 500 +496.451292 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +210.221626 400 +204.086649 700 + +NAME: GD1b 18:1;O2/14:0 +PRECURSORMZ: 908.4886 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GHNSMSOKJZUMKR-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +908.488561 1 +834.593718 50 +816.583153 100 +672.540895 50 +654.53033 100 +510.488071 50 +492.477507 500 +474.466942 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 18:1;O2/18:1 +PRECURSORMZ: 935.512 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FGLUGKMRPSGIGA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +935.512036 1 +888.640668 50 +870.630104 100 +726.587845 50 +708.57728 100 +564.535021 50 +546.524457 500 +528.513892 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 18:1;O2/20:4 +PRECURSORMZ: 946.5042 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RWRIWYBSBOMGPI-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +946.504211 1 +910.625018 50 +892.614454 100 +748.572195 50 +730.56163 100 +586.519371 50 +568.508807 500 +550.498242 50 +454.155516 50 +366.139472 700 +292.102693 600 +274.092128 999 +264.268576 400 +204.086649 700 + +NAME: GD1b 28:0;O2 +PRECURSORMZ: 1725.8552 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C76H134N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UNOCKCOXOBGJFT-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1725.855244 999 +290.08814 100 +87.008768 10 + +NAME: GD1b 32:1;O2 +PRECURSORMZ: 1779.9022 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C80H140N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MGSKUCFVWVZIJZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1779.902194 999 +290.08814 100 +87.008768 10 + +NAME: GD1b 34:4;O2 +PRECURSORMZ: 1801.8865 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C82H138N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: JVQHPFRTBMKMLQ-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1801.886544 999 +290.08814 100 +87.008768 10 + +NAME: GD1b 36:2;O2 +PRECURSORMZ: 1833.9491 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C84H146N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FGLUGKMRPSGIGA-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1833.949144 999 +290.08814 100 +87.008768 10 + +NAME: GD1b 38:5;O2 +PRECURSORMZ: 1855.9335 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C86H144N4O39 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4NC(=O)C)OC6C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC6CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RWRIWYBSBOMGPI-UHFFFAOYSA-N +COMPOUNDCLASS: GD1b +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1855.933494 999 +290.08814 100 +87.008768 10 + +NAME: GD2 28:0;O2 +PRECURSORMZ: 781.3976 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C70H124N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QHKUXDWVGAWMRP-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +781.397572 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 32:1;O2 +PRECURSORMZ: 808.421 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C74H130N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: IEUDURWYERNJGB-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +808.421047 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 34:4;O2 +PRECURSORMZ: 819.4132 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C76H128N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: BINDQRVCTOBCTH-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +819.413222 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 36:2;O2 +PRECURSORMZ: 835.4445 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C78H136N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RXBMZCCWNCEMOZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +835.444522 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 38:5;O2 +PRECURSORMZ: 846.4367 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C80H134N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: WAEFWEOOBXLGBC-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +846.436697 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 28:0;O2 +PRECURSORMZ: 1563.8024 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C70H124N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QHKUXDWVGAWMRP-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1563.802421 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 32:1;O2 +PRECURSORMZ: 1617.8494 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C74H130N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: IEUDURWYERNJGB-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1617.849371 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 34:4;O2 +PRECURSORMZ: 1639.8337 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C76H128N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: BINDQRVCTOBCTH-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1639.833721 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 36:2;O2 +PRECURSORMZ: 1671.8963 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C78H136N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: RXBMZCCWNCEMOZ-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1671.896321 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD2 38:5;O2 +PRECURSORMZ: 1693.8807 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C80H134N4O34 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(O)C4NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: WAEFWEOOBXLGBC-UHFFFAOYSA-N +COMPOUNDCLASS: GD2 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1693.880671 999 +581.183557 100 +290.08814 200 +87.008768 10 + +NAME: GD3 14:0;O2/14:0 +PRECURSORMZ: 679.8579 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C62H111N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FOKUYGMCLNEPCS-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +679.857886 300 +581.183557 300 +493.167513 50 +454.426568 50 +290.08814 999 +87.008768 300 + +NAME: GD3 14:0;O2/18:1 +PRECURSORMZ: 706.8814 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C66H117N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LHQUUFLIHPDWFH-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +706.881361 300 +581.183557 300 +508.473518 50 +493.167513 50 +290.08814 999 +87.008768 300 + +NAME: GD3 14:0;O2/20:4 +PRECURSORMZ: 717.8735 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C68H115N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HOXVBODVHUUNKL-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +717.873536 300 +581.183557 300 +530.457868 50 +493.167513 50 +290.08814 999 +87.008768 300 + +NAME: GD3 18:1;O2/14:0 +PRECURSORMZ: 706.8814 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C66H117N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QURSLGHIWXPFBH-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +706.881361 300 +581.183557 300 +508.473518 50 +493.167513 50 +290.08814 999 +87.008768 300 + +NAME: GD3 18:1;O2/18:1 +PRECURSORMZ: 733.9048 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C70H123N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GCRSXMUTSQFHEG-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +733.904836 300 +581.183557 300 +562.520469 50 +493.167513 50 +290.08814 999 +87.008768 300 + +NAME: GD3 18:1;O2/20:4 +PRECURSORMZ: 744.897 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C72H121N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KWRGSWONCLYSFR-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +744.897011 300 +584.504819 50 +581.183557 300 +493.167513 50 +290.08814 999 +87.008768 300 + +NAME: GD3 28:0;O2 +PRECURSORMZ: 1360.723 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C62H111N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: FOKUYGMCLNEPCS-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1360.723048 999 +1069.627632 100 +581.183557 100 +290.08814 10 +87.008768 10 + +NAME: GD3 32:1;O2 +PRECURSORMZ: 1414.77 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C66H117N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: LHQUUFLIHPDWFH-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1414.769998 999 +1123.674582 100 +581.183557 100 +290.08814 10 +87.008768 10 + +NAME: GD3 34:4;O2 +PRECURSORMZ: 1436.7543 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C68H115N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HOXVBODVHUUNKL-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1436.754348 999 +1145.658932 100 +581.183557 100 +290.08814 10 +87.008768 10 + +NAME: GD3 36:2;O2 +PRECURSORMZ: 1468.8169 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C70H123N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GCRSXMUTSQFHEG-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1468.816948 999 +1177.721532 100 +581.183557 100 +290.08814 10 +87.008768 10 + +NAME: GD3 38:5;O2 +PRECURSORMZ: 1490.8013 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C72H121N3O29 +SMILES: O=C(O)C1(OCC(O)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC4CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KWRGSWONCLYSFR-UHFFFAOYSA-N +COMPOUNDCLASS: GD3 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1490.801298 999 +1199.705882 100 +581.183557 100 +290.08814 10 +87.008768 10 + +NAME: GM1 14:0;O2/14:0 +PRECURSORMZ: 718.8908 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C65H117N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: ZLKGUOMXYHFLDI-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +718.890828 1 +600.48338 300 +438.430556 700 +420.419992 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 14:0;O2/18:1 +PRECURSORMZ: 745.9143 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KQHRIGLADJMZQH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +745.914303 1 +654.53033 300 +492.477507 700 +474.466942 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 14:0;O2/20:4 +PRECURSORMZ: 756.9065 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C71H121N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: SDTXBDVEMZNSCQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +756.906478 1 +676.51468 300 +514.461857 700 +496.451292 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/14:0 +PRECURSORMZ: 745.9143 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YUPIAMZAKKQJKG-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +745.914303 1 +654.53033 300 +492.477507 700 +474.466942 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/18:1 +PRECURSORMZ: 772.9378 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C73H129N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GKNKBTFUDIUEPH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +772.937779 1 +708.57728 300 +546.524457 700 +528.513892 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/20:4 +PRECURSORMZ: 783.93 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C75H127N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MKGJURWELUZYGX-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +783.929954 1 +730.56163 300 +568.508807 700 +550.498242 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 14:0;O2/14:0 +PRECURSORMZ: 716.8763 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C65H117N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: ZLKGUOMXYHFLDI-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +716.876276 200 +454.426568 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 14:0;O2/18:1 +PRECURSORMZ: 743.8998 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KQHRIGLADJMZQH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +743.899751 200 +508.473518 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 14:0;O2/20:4 +PRECURSORMZ: 754.8919 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C71H121N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: SDTXBDVEMZNSCQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +754.891926 200 +530.457868 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 18:1;O2/14:0 +PRECURSORMZ: 743.8998 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YUPIAMZAKKQJKG-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +743.899751 200 +508.473518 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 18:1;O2/18:1 +PRECURSORMZ: 770.9232 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C73H129N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GKNKBTFUDIUEPH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +770.923226 200 +562.520469 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 18:1;O2/20:4 +PRECURSORMZ: 781.9154 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C75H127N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MKGJURWELUZYGX-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +781.915401 200 +584.504819 50 +308.098705 300 +290.08814 999 +87.008768 300 + +NAME: GM1 14:0;O2/14:0 +PRECURSORMZ: 735.9174 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C65H117N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: ZLKGUOMXYHFLDI-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +735.917378 1 +618.493945 50 +600.48338 300 +456.441121 100 +438.430556 700 +420.419992 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 14:0;O2/18:1 +PRECURSORMZ: 762.9409 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KQHRIGLADJMZQH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +762.940853 1 +672.540895 50 +654.53033 300 +510.488071 100 +492.477507 700 +474.466942 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 14:0;O2/20:4 +PRECURSORMZ: 773.933 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C71H121N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: SDTXBDVEMZNSCQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +773.933028 1 +694.525245 50 +676.51468 300 +532.472421 100 +514.461857 700 +496.451292 200 +366.139472 600 +292.102693 150 +274.092128 500 +210.221626 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/14:0 +PRECURSORMZ: 762.9409 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YUPIAMZAKKQJKG-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +762.940853 1 +672.540895 50 +654.53033 300 +510.488071 100 +492.477507 700 +474.466942 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/18:1 +PRECURSORMZ: 789.9643 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C73H129N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GKNKBTFUDIUEPH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +789.964328 1 +726.587845 50 +708.57728 300 +564.535021 100 +546.524457 700 +528.513892 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 18:1;O2/20:4 +PRECURSORMZ: 800.9565 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C75H127N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MKGJURWELUZYGX-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +800.956503 1 +748.572195 50 +730.56163 300 +586.519371 100 +568.508807 700 +550.498242 200 +366.139472 600 +292.102693 150 +274.092128 500 +264.268576 800 +204.086649 999 +186.076084 500 +144.06552 300 +138.052275 300 + +NAME: GM1 28:0;O2 +PRECURSORMZ: 1434.7598 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C65H117N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: ZLKGUOMXYHFLDI-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1434.759828 999 +1143.664411 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GM1 32:1;O2 +PRECURSORMZ: 1488.8068 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KQHRIGLADJMZQH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1488.806778 999 +1197.711361 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GM1 34:4;O2 +PRECURSORMZ: 1510.7911 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C71H121N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: SDTXBDVEMZNSCQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1510.791128 999 +1219.695711 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GM1 36:2;O2 +PRECURSORMZ: 1542.8537 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C73H129N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GKNKBTFUDIUEPH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1542.853728 999 +1251.758311 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GM1 38:5;O2 +PRECURSORMZ: 1564.8381 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C75H127N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MKGJURWELUZYGX-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1564.838078 999 +1273.742661 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GM1 14:0;O2/14:0 +PRECURSORMZ: 1453.8009 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C65H117N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: ZLKGUOMXYHFLDI-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1453.80093 1 +1436.77438 500 +1418.763816 200 +1071.642184 300 +1053.63162 150 +780.546768 50 +762.536203 50 +618.493945 200 +600.48338 100 +456.441121 100 +438.430556 200 +366.139472 999 +210.221626 100 +204.086649 200 +186.076084 100 + +NAME: GM1 14:0;O2/18:1 +PRECURSORMZ: 1507.8479 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KQHRIGLADJMZQH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1507.84788 1 +1490.821331 500 +1472.810766 200 +1125.689135 300 +1107.67857 150 +834.593718 50 +816.583153 50 +672.540895 200 +654.53033 100 +510.488071 100 +492.477507 200 +366.139472 999 +210.221626 100 +204.086649 200 +186.076084 100 + +NAME: GM1 14:0;O2/20:4 +PRECURSORMZ: 1529.8322 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C71H121N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: SDTXBDVEMZNSCQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1529.83223 1 +1512.805681 500 +1494.795116 200 +1147.673485 300 +1129.66292 150 +856.578068 50 +838.567503 50 +694.525245 200 +676.51468 100 +532.472421 100 +514.461857 200 +366.139472 999 +210.221626 100 +204.086649 200 +186.076084 100 + +NAME: GM1 18:1;O2/14:0 +PRECURSORMZ: 1507.8479 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H123N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YUPIAMZAKKQJKG-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1507.84788 1 +1490.821331 500 +1472.810766 200 +1125.689135 300 +1107.67857 150 +834.593718 50 +816.583153 50 +672.540895 200 +654.53033 100 +510.488071 100 +492.477507 200 +366.139472 999 +264.268576 100 +204.086649 200 +186.076084 100 + +NAME: GM1 18:1;O2/18:1 +PRECURSORMZ: 1561.8948 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C73H129N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: GKNKBTFUDIUEPH-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1561.89483 1 +1544.868281 500 +1526.857716 200 +1179.736085 300 +1161.72552 150 +888.640668 50 +870.630104 50 +726.587845 200 +708.57728 100 +564.535021 100 +546.524457 200 +366.139472 999 +264.268576 100 +204.086649 200 +186.076084 100 + +NAME: GM1 18:1;O2/20:4 +PRECURSORMZ: 1583.8792 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C75H127N3O31 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3NC(=O)C)OC5C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC5CO)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MKGJURWELUZYGX-UHFFFAOYSA-N +COMPOUNDCLASS: GM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 15 +1583.87918 1 +1566.852631 500 +1548.842066 200 +1201.720435 300 +1183.70987 150 +910.625018 50 +892.614454 50 +748.572195 200 +730.56163 100 +586.519371 100 +568.508807 200 +366.139472 999 +264.268576 100 +204.086649 200 +186.076084 100 + +NAME: GM3 28:0;O2 +PRECURSORMZ: 534.3102 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C51H94N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: YGPDJAPLYHRHLP-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +534.310178 999 +290.08814 100 +87.008768 10 + +NAME: GM3 32:1;O2 +PRECURSORMZ: 561.3337 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C55H100N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: JVMBCQGXGNIMRQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +561.333653 999 +290.08814 100 +87.008768 10 + +NAME: GM3 34:4;O2 +PRECURSORMZ: 572.3258 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C57H98N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: LXNUMRHNZCDEHC-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +572.325828 999 +290.08814 100 +87.008768 10 + +NAME: GM3 36:2;O2 +PRECURSORMZ: 588.3571 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C59H106N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: XYWDRUNHSQOYJI-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +588.357128 999 +290.08814 100 +87.008768 10 + +NAME: GM3 38:5;O2 +PRECURSORMZ: 599.3493 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C61H104N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: DGSJRKLWCMNQPG-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +599.349303 999 +290.08814 100 +87.008768 10 + +NAME: GM3 28:0;O2 +PRECURSORMZ: 1069.6276 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C51H94N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: YGPDJAPLYHRHLP-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1069.627632 999 +778.532215 10 +290.08814 100 +87.008768 10 + +NAME: GM3 32:1;O2 +PRECURSORMZ: 1123.6746 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C55H100N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: JVMBCQGXGNIMRQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: 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+SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: DGSJRKLWCMNQPG-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1199.705882 999 +908.610465 10 +290.08814 100 +87.008768 10 + +NAME: GM3 14:0;O2/14:0 +PRECURSORMZ: 1088.6687 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C51H94N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: YGPDJAPLYHRHLP-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1088.668734 1 +1071.642184 200 +1053.63162 600 +780.546768 150 +762.536203 300 +618.493945 450 +600.48338 450 +456.441121 300 +438.430556 999 +292.102693 350 +228.232191 100 +210.221626 200 + +NAME: GM3 14:0;O2/18:1 +PRECURSORMZ: 1142.7157 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H100N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: JVMBCQGXGNIMRQ-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1142.715684 1 +1125.689135 200 +1107.67857 600 +834.593718 150 +816.583153 300 +672.540895 450 +654.53033 450 +510.488071 300 +492.477507 999 +292.102693 350 +228.232191 100 +210.221626 200 + +NAME: GM3 14:0;O2/20:4 +PRECURSORMZ: 1164.7 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H98N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: LXNUMRHNZCDEHC-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1164.700034 1 +1147.673485 200 +1129.66292 600 +856.578068 150 +838.567503 300 +694.525245 450 +676.51468 450 +532.472421 300 +514.461857 999 +292.102693 350 +228.232191 100 +210.221626 200 + +NAME: GM3 18:1;O2/14:0 +PRECURSORMZ: 1142.7157 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H100N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: SAQKJEIUERPJFX-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1142.715684 1 +1125.689135 200 +1107.67857 600 +834.593718 150 +816.583153 300 +672.540895 450 +654.53033 450 +510.488071 300 +492.477507 999 +292.102693 350 +282.279141 100 +264.268576 200 + +NAME: GM3 18:1;O2/18:1 +PRECURSORMZ: 1196.7626 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C59H106N2O21 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)C)C(O)C1 +INCHIKEY: XYWDRUNHSQOYJI-UHFFFAOYSA-N +COMPOUNDCLASS: GM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1196.762634 1 +1179.736085 200 +1161.72552 600 +888.640668 150 +870.630104 300 +726.587845 450 +708.57728 450 +564.535021 300 +546.524457 999 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O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YIIHBWYXEYEBBH-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1155.533953 5 +1053.63162 150 +948.330305 300 +780.546768 100 +762.536203 150 +745.250933 100 +657.234889 300 +618.493945 50 +600.48338 100 +583.198109 100 +456.441121 50 +454.155516 250 +438.430556 500 +420.419992 50 +366.139472 250 +292.102693 600 +274.092128 999 +210.221626 50 +204.086649 200 + +NAME: GQ1b 14:0;O2/16:1 +PRECURSORMZ: 1168.5418 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UEVRUWPEDHPHLE-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1168.541778 5 +1079.64727 150 +948.330305 300 +806.562418 100 +788.551853 150 +745.250933 100 +657.234889 300 +644.509595 50 +626.49903 100 +583.198109 100 +482.456771 50 +464.446206 500 +454.155516 250 +446.435642 50 +366.139472 250 +292.102693 600 +274.092128 999 +210.221626 50 +204.086649 200 + +NAME: GQ1b 16:1;O2/14:0 +PRECURSORMZ: 1168.5418 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: POPDEWLFFYSRML-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1168.541778 5 +1079.64727 150 +948.330305 300 +806.562418 100 +788.551853 150 +745.250933 100 +657.234889 300 +644.509595 50 +626.49903 100 +583.198109 100 +482.456771 50 +464.446206 500 +454.155516 250 +446.435642 50 +366.139472 250 +292.102693 600 +274.092128 999 +236.237276 50 +204.086649 200 + +NAME: GQ1b 16:1;O2/16:1 +PRECURSORMZ: 1181.5496 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C102H172N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HAJADRZLTWHLQQ-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1181.549603 5 +1105.66292 150 +948.330305 300 +832.578068 100 +814.567503 150 +745.250933 100 +670.525245 50 +657.234889 300 +652.51468 100 +583.198109 100 +508.472421 50 +490.461857 500 +472.451292 50 +454.155516 250 +366.139472 250 +292.102693 600 +274.092128 999 +236.237276 50 +204.086649 200 + +NAME: GQ1b 28:0;O2 +PRECURSORMZ: 1153.5194 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C98H168N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YIIHBWYXEYEBBH-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1153.5194 300 +1007.46778 100 +862.423984 100 +581.183557 999 +537.193727 100 +290.08814 500 +87.008768 10 + +NAME: GQ1b 30:1;O2 +PRECURSORMZ: 1166.5272 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UEVRUWPEDHPHLE-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1166.527225 300 +1020.475605 100 +875.431809 100 +581.183557 999 +537.193727 100 +290.08814 500 +87.008768 10 + +NAME: GQ1b 32:2;O2 +PRECURSORMZ: 1179.5351 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C102H172N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HAJADRZLTWHLQQ-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1179.53505 300 +1033.48343 100 +888.439634 100 +581.183557 999 +537.193727 100 +290.08814 500 +87.008768 10 + +NAME: GQ1b 14:0;O2/14:0 +PRECURSORMZ: 1172.5605 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C98H168N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YIIHBWYXEYEBBH-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1172.560502 5 +1053.63162 150 +948.330305 300 +780.546768 100 +762.536203 150 +745.250933 100 +657.234889 300 +618.493945 50 +600.48338 100 +583.198109 100 +456.441121 50 +454.155516 250 +438.430556 500 +420.419992 50 +366.139472 250 +292.102693 600 +274.092128 999 +210.221626 50 +204.086649 200 + +NAME: GQ1b 14:0;O2/16:1 +PRECURSORMZ: 1185.5683 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UEVRUWPEDHPHLE-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1185.568327 5 +1079.64727 150 +948.330305 300 +806.562418 100 +788.551853 150 +745.250933 100 +657.234889 300 +644.509595 50 +626.49903 100 +583.198109 100 +482.456771 50 +464.446206 500 +454.155516 250 +446.435642 50 +366.139472 250 +292.102693 600 +274.092128 999 +210.221626 50 +204.086649 200 + +NAME: GQ1b 16:1;O2/14:0 +PRECURSORMZ: 1185.5683 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: POPDEWLFFYSRML-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1185.568327 5 +1079.64727 150 +948.330305 300 +806.562418 100 +788.551853 150 +745.250933 100 +657.234889 300 +644.509595 50 +626.49903 100 +583.198109 100 +482.456771 50 +464.446206 500 +454.155516 250 +446.435642 50 +366.139472 250 +292.102693 600 +274.092128 999 +236.237276 50 +204.086649 200 + +NAME: GQ1b 16:1;O2/16:1 +PRECURSORMZ: 1198.5762 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C102H172N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HAJADRZLTWHLQQ-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 19 +1198.576152 5 +1105.66292 150 +948.330305 300 +832.578068 100 +814.567503 150 +745.250933 100 +670.525245 50 +657.234889 300 +652.51468 100 +583.198109 100 +508.472421 50 +490.461857 500 +472.451292 50 +454.155516 250 +366.139472 250 +292.102693 600 +274.092128 999 +236.237276 50 +204.086649 200 + +NAME: GQ1b 28:0;O2 +PRECURSORMZ: 2308.0461 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C98H168N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: YIIHBWYXEYEBBH-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2308.046077 999 +2016.950661 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GQ1b 30:1;O2 +PRECURSORMZ: 2334.0617 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C100H170N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: UEVRUWPEDHPHLE-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2334.061727 999 +2042.966311 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GQ1b 32:2;O2 +PRECURSORMZ: 2360.0774 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C102H172N6O55 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3O)OC4C(O)C(OC(OC5C(OC(OC6C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC6CO)C(O)C5OC7(OC(C(O)C(OC8(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C8)C(=O)O)CO)C(NC(=O)C)C(O)C7)C(=O)O)CO)C4NC(=O)C)CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: HAJADRZLTWHLQQ-UHFFFAOYSA-N +COMPOUNDCLASS: GQ1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2360.077377 999 +2068.981961 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GT1b 14:0;O2/14:0 +PRECURSORMZ: 1009.9862 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C87H151N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QAUUNRLZCUNEGT-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 16 +1009.986245 1 +780.546768 50 +762.536203 100 +657.234889 300 +618.493945 50 +600.48338 150 +583.198109 100 +454.155516 200 +438.430556 400 +420.419992 100 +366.139472 200 +292.102693 800 +274.092128 999 +210.221626 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 14:0;O2/16:1 +PRECURSORMZ: 1022.9941 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MCBJJLKXTRITJN-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 16 +1022.99407 1 +806.562418 50 +788.551853 100 +657.234889 300 +644.509595 50 +626.49903 150 +583.198109 100 +464.446206 400 +454.155516 200 +446.435642 100 +366.139472 200 +292.102693 800 +274.092128 999 +210.221626 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 16:1;O2/14:0 +PRECURSORMZ: 1022.9941 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KKYRULFLMFSJFR-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 16 +1022.99407 1 +806.562418 50 +788.551853 100 +657.234889 300 +644.509595 50 +626.49903 150 +583.198109 100 +464.446206 400 +454.155516 200 +446.435642 100 +366.139472 200 +292.102693 800 +274.092128 999 +236.237276 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 16:1;O2/16:1 +PRECURSORMZ: 1036.0019 +PRECURSORTYPE: [M+2H]2+ +IONMODE: Positive +FORMULA: C91H155N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: XFHIBMZVPZQLEC-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 16 +1036.001895 1 +832.578068 50 +814.567503 100 +670.525245 50 +657.234889 300 +652.51468 150 +583.198109 100 +490.461857 400 +472.451292 100 +454.155516 200 +366.139472 200 +292.102693 800 +274.092128 999 +236.237276 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 14:0;O2/14:0 +PRECURSORMZ: 1007.9717 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C87H151N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QAUUNRLZCUNEGT-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1007.971692 300 +861.920071 100 +581.183557 150 +537.193727 50 +290.08814 999 +87.008768 50 + +NAME: GT1b 14:0;O2/16:1 +PRECURSORMZ: 1020.9795 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MCBJJLKXTRITJN-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1020.979517 300 +874.927896 100 +581.183557 150 +537.193727 50 +290.08814 999 +87.008768 50 + +NAME: GT1b 16:1;O2/14:0 +PRECURSORMZ: 1020.9795 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KKYRULFLMFSJFR-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1020.979517 300 +874.927896 100 +581.183557 150 +537.193727 50 +290.08814 999 +87.008768 50 + +NAME: GT1b 16:1;O2/16:1 +PRECURSORMZ: 1033.9873 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C91H155N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: XFHIBMZVPZQLEC-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1033.987342 300 +887.935721 100 +581.183557 150 +537.193727 50 +290.08814 999 +87.008768 50 + +NAME: GT1b 14:0;O2/14:0 +PRECURSORMZ: 1027.0128 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C87H151N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QAUUNRLZCUNEGT-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 17 +1027.012794 1 +965.615576 100 +780.546768 50 +762.536203 100 +657.234889 300 +618.493945 50 +600.48338 150 +583.198109 100 +454.155516 200 +438.430556 400 +420.419992 100 +366.139472 200 +292.102693 800 +274.092128 999 +210.221626 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 14:0;O2/16:1 +PRECURSORMZ: 1040.0206 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MCBJJLKXTRITJN-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 17 +1040.020619 1 +991.631226 100 +806.562418 50 +788.551853 100 +657.234889 300 +644.509595 50 +626.49903 150 +583.198109 100 +464.446206 400 +454.155516 200 +446.435642 100 +366.139472 200 +292.102693 800 +274.092128 999 +210.221626 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 16:1;O2/14:0 +PRECURSORMZ: 1040.0206 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: KKYRULFLMFSJFR-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 17 +1040.020619 1 +991.631226 100 +806.562418 50 +788.551853 100 +657.234889 300 +644.509595 50 +626.49903 150 +583.198109 100 +464.446206 400 +454.155516 200 +446.435642 100 +366.139472 200 +292.102693 800 +274.092128 999 +236.237276 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 16:1;O2/16:1 +PRECURSORMZ: 1053.0284 +PRECURSORTYPE: [M+2NH4]2+ +IONMODE: Positive +FORMULA: C91H155N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: XFHIBMZVPZQLEC-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 17 +1053.028444 1 +1017.646876 100 +832.578068 50 +814.567503 100 +670.525245 50 +657.234889 300 +652.51468 150 +583.198109 100 +490.461857 400 +472.451292 100 +454.155516 200 +366.139472 200 +292.102693 800 +274.092128 999 +236.237276 100 +204.086649 400 +186.076084 100 + +NAME: GT1b 28:0;O2 +PRECURSORMZ: 2016.9507 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C87H151N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: QAUUNRLZCUNEGT-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2016.950661 999 +1725.855244 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GT1b 30:1;O2 +PRECURSORMZ: 2042.9663 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C89H153N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)CCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: MCBJJLKXTRITJN-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2042.966311 999 +1751.870894 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: GT1b 32:2;O2 +PRECURSORMZ: 2068.982 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C91H155N5O47 +SMILES: O=C(O)C1(OC(CO)C(O)C2OC(OC3C(O)C(OC(CO)C3OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(OC6(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C6)C(=O)O)C5O)C4NC(=O)C)OC7C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCC)C(O)C=CCCCCCCCCCCC)OC7CO)(C(=O)O)CC(O)C2NC(=O)C)OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1 +INCHIKEY: XFHIBMZVPZQLEC-UHFFFAOYSA-N +COMPOUNDCLASS: GT1b +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +2068.981961 999 +1777.886544 5 +581.183557 5 +290.08814 5 +87.008768 5 + +NAME: Hex2Cer 28:0;O2 +PRECURSORMZ: 824.5377 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C40H77NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: JFYITXFXXSMSSP-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +824.537694 30 +778.532215 999 +616.479392 100 +454.426568 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 32:1;O2 +PRECURSORMZ: 878.5846 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C44H83NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YKWXCOXJOIYTBD-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +878.584645 30 +832.579165 999 +670.526342 100 +508.473518 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 34:4;O2 +PRECURSORMZ: 900.569 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C46H81NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: PRXJZSGXKOTDOF-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +900.568995 30 +854.563515 999 +692.510692 100 +530.457868 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 36:2;O2 +PRECURSORMZ: 932.6316 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C48H89NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YVBUQOZKCCPFCZ-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +932.631595 30 +886.626115 999 +724.573292 100 +562.520469 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 38:5;O2 +PRECURSORMZ: 954.6159 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C50H87NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: AOMMRYRCYXENMV-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +954.615945 30 +908.610465 999 +746.557642 100 +584.504819 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 28:0;O2 +PRECURSORMZ: 838.5533 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C40H77NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: JFYITXFXXSMSSP-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +838.553344 30 +778.532215 999 +616.479392 100 +454.426568 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 32:1;O2 +PRECURSORMZ: 892.6003 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C44H83NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YKWXCOXJOIYTBD-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +892.600295 30 +832.579165 999 +670.526342 100 +508.473518 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 34:4;O2 +PRECURSORMZ: 914.5846 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C46H81NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: PRXJZSGXKOTDOF-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +914.584645 30 +854.563515 999 +692.510692 100 +530.457868 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 36:2;O2 +PRECURSORMZ: 946.6472 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C48H89NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YVBUQOZKCCPFCZ-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +946.647245 30 +886.626115 999 +724.573292 100 +562.520469 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 38:5;O2 +PRECURSORMZ: 968.6316 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C50H87NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: AOMMRYRCYXENMV-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +968.631595 30 +908.610465 999 +746.557642 100 +584.504819 100 +179.056112 100 +89.024418 50 + +NAME: Hex2Cer 14:0;O2/18:1 +PRECURSORMZ: 834.5937 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H83NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YKWXCOXJOIYTBD-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +834.593718 50 +816.583153 999 +672.540895 50 +654.53033 500 +636.519765 50 +510.488071 50 +492.477507 400 +474.466942 100 +228.232191 50 +210.221626 500 +198.221626 50 + +NAME: Hex2Cer 14:0;O2/20:4 +PRECURSORMZ: 856.5781 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C46H81NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: PRXJZSGXKOTDOF-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +856.578068 50 +838.567503 999 +694.525245 50 +676.51468 500 +658.504115 50 +532.472421 50 +514.461857 400 +496.451292 100 +228.232191 50 +210.221626 500 +198.221626 50 + +NAME: Hex2Cer 18:1;O2/14:0 +PRECURSORMZ: 834.5937 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H83NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: JUDDTKPKWSMGFS-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +834.593718 50 +816.583153 999 +672.540895 50 +654.53033 500 +636.519765 50 +510.488071 50 +492.477507 400 +474.466942 100 +282.279141 50 +264.268576 500 +252.268576 50 + +NAME: Hex2Cer 18:1;O2/20:4 +PRECURSORMZ: 910.625 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C50H87NO13 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: AOMMRYRCYXENMV-UHFFFAOYSA-N +COMPOUNDCLASS: Hex2Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +910.625018 50 +892.614454 999 +748.572195 50 +730.56163 500 +712.551065 50 +586.519371 50 +568.508807 400 +550.498242 100 +282.279141 50 +264.268576 500 +252.268576 50 + +NAME: Hex3Cer 28:0;O2 +PRECURSORMZ: 986.5905 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C46H87NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: UECVITMTFHISBC-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +986.590518 30 +940.585039 999 +778.532215 80 +616.479392 125 +454.426568 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 32:1;O2 +PRECURSORMZ: 1040.6375 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C50H93NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: RJFPMWJBVXNUHW-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1040.637468 30 +994.631989 999 +832.579165 80 +670.526342 125 +508.473518 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 34:4;O2 +PRECURSORMZ: 1062.6218 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H91NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: GYDKAGJTCLSWSP-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1062.621818 30 +1016.616339 999 +854.563515 80 +692.510692 125 +530.457868 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 36:2;O2 +PRECURSORMZ: 1094.6844 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C54H99NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XRPQSEBNLXORQZ-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1094.684418 30 +1048.678939 999 +886.626115 80 +724.573292 125 +562.520469 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 38:5;O2 +PRECURSORMZ: 1116.6688 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C56H97NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: CTIFIYYWVCGEBK-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1116.668768 30 +1070.663289 999 +908.610465 80 +746.557642 125 +584.504819 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 28:0;O2 +PRECURSORMZ: 1000.6062 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C46H87NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: UECVITMTFHISBC-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1000.606168 30 +940.585039 999 +778.532215 80 +616.479392 125 +454.426568 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 32:1;O2 +PRECURSORMZ: 1054.6531 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C50H93NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: RJFPMWJBVXNUHW-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1054.653118 30 +994.631989 999 +832.579165 80 +670.526342 125 +508.473518 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 34:4;O2 +PRECURSORMZ: 1076.6375 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C52H91NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: GYDKAGJTCLSWSP-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1076.637468 30 +1016.616339 999 +854.563515 80 +692.510692 125 +530.457868 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 36:2;O2 +PRECURSORMZ: 1108.7001 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C54H99NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XRPQSEBNLXORQZ-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1108.700068 30 +1048.678939 999 +886.626115 80 +724.573292 125 +562.520469 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 38:5;O2 +PRECURSORMZ: 1130.6844 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C56H97NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: CTIFIYYWVCGEBK-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1130.684418 30 +1070.663289 999 +908.610465 80 +746.557642 125 +584.504819 50 +179.056112 35 +161.045547 15 + +NAME: Hex3Cer 14:0;O2/18:1 +PRECURSORMZ: 996.6465 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C50H93NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: RJFPMWJBVXNUHW-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +996.646542 50 +978.635977 500 +834.593718 50 +816.583153 300 +798.572589 50 +672.540895 50 +654.53033 300 +636.519765 50 +510.488071 100 +492.477507 999 +474.466942 100 +228.232191 50 +210.221626 400 +198.221626 50 + +NAME: Hex3Cer 14:0;O2/20:4 +PRECURSORMZ: 1018.6309 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C52H91NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: GYDKAGJTCLSWSP-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +1018.630891 50 +1000.620327 500 +856.578068 50 +838.567503 300 +820.556939 50 +694.525245 50 +676.51468 300 +658.504115 50 +532.472421 100 +514.461857 999 +496.451292 100 +228.232191 50 +210.221626 400 +198.221626 50 + +NAME: Hex3Cer 18:1;O2/14:0 +PRECURSORMZ: 996.6465 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C50H93NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: LXYVLUZYKGKFEN-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +996.646542 50 +978.635977 500 +834.593718 50 +816.583153 300 +798.572589 50 +672.540895 50 +654.53033 300 +636.519765 50 +510.488071 100 +492.477507 999 +474.466942 100 +282.279141 50 +264.268576 400 +252.268576 50 + +NAME: Hex3Cer 18:1;O2/20:4 +PRECURSORMZ: 1072.6778 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C56H97NO18 +SMILES: O=C(NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: CTIFIYYWVCGEBK-UHFFFAOYSA-N +COMPOUNDCLASS: Hex3Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 14 +1072.677842 50 +1054.667277 500 +910.625018 50 +892.614454 300 +874.603889 50 +748.572195 50 +730.56163 300 +712.551065 50 +586.519371 100 +568.508807 999 +550.498242 100 +282.279141 50 +264.268576 400 +252.268576 50 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 748.5217 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +748.52165 10 +702.516171 999 +540.463348 100 +522.452783 100 +352.285718 700 +322.275153 100 +297.243519 200 +251.238039 100 +179.056112 200 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 770.506 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +770.506 10 +724.500521 999 +562.447698 100 +544.437133 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 748.5217 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +748.52165 10 +702.516171 999 +540.463348 100 +522.452783 100 +298.238768 700 +268.228203 100 +243.196568 200 +197.191089 100 +179.056112 200 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 824.553 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +824.552951 10 +778.547471 999 +616.494648 100 +598.484083 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 686.5202 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +686.520159 1 +542.477901 500 +524.467336 999 +506.456771 300 +244.227106 200 +226.216541 400 +208.205976 200 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 708.5045 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +708.504509 1 +564.46225 500 +546.451686 999 +528.441121 300 +244.227106 200 +226.216541 400 +208.205976 200 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 686.5202 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +686.520159 1 +542.477901 500 +524.467336 999 +506.456771 300 +298.274056 200 +280.263491 400 +262.252926 200 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 762.5515 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +762.551459 1 +618.509201 500 +600.498636 999 +582.488071 300 +298.274056 200 +280.263491 400 +262.252926 200 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 762.5373 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +762.5373 10 +702.516171 999 +540.463348 100 +522.452783 100 +352.285718 700 +322.275153 100 +297.243519 200 +251.238039 100 +179.056112 200 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 784.5217 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +784.52165 10 +724.500521 999 +562.447698 100 +544.437133 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 762.5373 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +762.5373 10 +702.516171 999 +540.463348 100 +522.452783 100 +298.238768 700 +268.228203 100 +243.196568 200 +197.191089 100 +179.056112 200 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 838.5686 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +838.568601 10 +778.547471 999 +616.494648 100 +598.484083 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 702.5162 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +702.516171 999 +540.463348 100 +522.452783 100 +352.285718 700 +322.275153 100 +297.243519 200 +251.238039 100 +179.056112 200 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 724.5005 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +724.500521 999 +562.447698 100 +544.437133 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 702.5162 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +702.516171 999 +540.463348 100 +522.452783 100 +298.238768 700 +268.228203 100 +243.196568 200 +197.191089 100 +179.056112 200 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 778.5475 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +778.547471 999 +616.494648 100 +598.484083 100 +374.270068 700 +344.259503 100 +319.227868 200 +273.222389 100 +179.056112 200 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 704.5307 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +704.530724 50 +542.477901 500 +524.467336 999 +506.456771 300 +244.227106 200 +226.216541 400 +208.205976 200 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 726.5151 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +726.515074 50 +564.46225 500 +546.451686 999 +528.441121 300 +244.227106 200 +226.216541 400 +208.205976 200 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 704.5307 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +704.530724 50 +542.477901 500 +524.467336 999 +506.456771 300 +298.274056 200 +280.263491 400 +262.252926 200 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 780.562 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +780.562024 50 +618.509201 500 +600.498636 999 +582.488071 300 +298.274056 200 +280.263491 400 +262.252926 200 + +NAME: HexCer 14:0;O3/18:1(2OH) +PRECURSORMZ: 726.5127 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: VIUQJRGTNWFISP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +726.512668 999 +226.216541 50 + +NAME: HexCer 14:0;O3/20:4(2OH) +PRECURSORMZ: 748.497 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H71NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: BWRIAAONBCKSDK-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +748.497018 999 +226.216541 50 + +NAME: HexCer 18:1;O3/14:0(2OH) +PRECURSORMZ: 726.5127 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H73NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MJHPGALWMXALFF-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +726.512668 999 +280.263491 50 + +NAME: HexCer 18:1;O3/20:4(2OH) +PRECURSORMZ: 802.544 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H77NO10 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSAXANSZZPYBTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_AP +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +802.543968 999 +280.263491 50 + +NAME: HexCer 32:1;O3(FA 14:0) +PRECURSORMZ: 942.7251 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H99NO10 +SMILES: O=C(OCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: XIMPLCWEJKIWTB-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_EOS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +942.725101 50 +896.719622 999 +734.666799 50 +686.521256 100 +668.510692 500 +524.468433 50 +227.201654 50 + +NAME: HexCer 32:1;O3(FA 18:1) +PRECURSORMZ: 996.7721 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C56H105NO10 +SMILES: O=C(OCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: YWNWRRQQBSBPTP-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_EOS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +996.772051 50 +950.766572 999 +788.713749 50 +686.521256 100 +668.510692 500 +524.468433 50 +281.248604 50 + +NAME: HexCer 32:1;O3(FA 20:4) +PRECURSORMZ: 1018.7564 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C58H103NO10 +SMILES: O=C(OCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: XAERJHMVFLVANQ-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_EOS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1018.756401 50 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ZOHWDGPBGRTKIU-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NDS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +694.522839 999 +210.221626 50 + +NAME: HexCer 14:0;O2/20:4 +PRECURSORMZ: 716.5072 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H71NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: LWOWDZYQWJXVTG-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NDS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +716.507189 999 +210.221626 50 + +NAME: HexCer 18:1;O2/14:0 +PRECURSORMZ: 716.5318 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C38H73NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: BDGGMKFFYWPIFU-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +716.531821 10 +670.526342 999 +508.473518 500 +252.233288 200 +237.222389 200 +209.214898 200 +179.056112 200 + +NAME: HexCer 18:1;O2/20:4 +PRECURSORMZ: 792.5631 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C44H77NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ACJNGAWSCUIBHE-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +792.563121 10 +746.557642 999 +584.504819 500 +328.264588 200 +285.246199 200 +237.222389 200 +179.056112 200 + +NAME: HexCer 18:1;O2/14:0 +PRECURSORMZ: 654.5303 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C38H73NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: BDGGMKFFYWPIFU-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +654.53033 999 +510.488071 50 +492.477507 100 +474.466942 100 +282.279141 200 +264.268576 999 +252.268576 200 +228.232191 100 + +NAME: HexCer 18:1;O2/20:4 +PRECURSORMZ: 730.5616 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C44H77NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ACJNGAWSCUIBHE-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: 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18:1;O2/14:0 +PRECURSORMZ: 670.5263 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: BDGGMKFFYWPIFU-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +670.526342 999 +508.473518 500 +252.233288 200 +237.222389 200 +209.214898 200 +179.056112 200 + +NAME: HexCer 18:1;O2/20:4 +PRECURSORMZ: 746.5576 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ACJNGAWSCUIBHE-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +746.557642 999 +584.504819 500 +328.264588 200 +285.246199 200 +237.222389 200 +179.056112 200 + +NAME: HexCer 18:1;O2/14:0 +PRECURSORMZ: 672.5409 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H73NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: BDGGMKFFYWPIFU-UHFFFAOYSA-N 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18:1;O2/20:4 +PRECURSORMZ: 770.5541 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H77NO8 +SMILES: O=C(NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ACJNGAWSCUIBHE-UHFFFAOYSA-N +COMPOUNDCLASS: HexCer_NS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +770.554139 999 +264.268576 50 + +NAME: MIPC 14:0;O3/14:0(2OH) +PRECURSORMZ: 890.4884 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H78NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: COLHCVBXWSTZMX-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +890.488375 999 +566.382728 10 +548.372163 10 +421.075266 10 +403.064701 10 +197.154704 5 + +NAME: MIPC 14:0;O3/18:1(2OH) +PRECURSORMZ: 944.5353 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H84NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: NRKZZQIRZGUMOP-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +944.535325 999 +620.429678 10 +602.419114 10 +421.075266 10 +403.064701 10 +197.154704 5 + +NAME: MIPC 14:0;O3/20:4(2OH) +PRECURSORMZ: 966.5197 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C46H82NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: IBCPLRPDHNXKHQ-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +966.519675 999 +642.414028 10 +624.403463 10 +421.075266 10 +403.064701 10 +197.154704 5 + +NAME: MIPC 18:1;O3/14:0(2OH) +PRECURSORMZ: 944.5353 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H84NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MYZUHIZIVBBLRI-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +944.535325 999 +620.429678 10 +602.419114 10 +421.075266 10 +403.064701 10 +251.201654 5 + +NAME: MIPC 18:1;O3/18:1(2OH) +PRECURSORMZ: 998.5823 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C48H90NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: LYOJNPDYSXPUJR-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +998.582275 999 +674.476628 10 +656.466064 10 +421.075266 10 +403.064701 10 +251.201654 5 + +NAME: MIPC 18:1;O3/20:4(2OH) +PRECURSORMZ: 1020.5666 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C50H88NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FMRYQFLSMCFXRQ-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1020.566625 999 +696.460978 10 +678.450414 10 +421.075266 10 +403.064701 10 +251.201654 5 + +NAME: MIPC 14:0;O3/14:0(2OH) +PRECURSORMZ: 892.5029 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H78NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: COLHCVBXWSTZMX-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +892.502928 10 +730.450104 100 +488.43095 10 +470.420386 999 +452.409821 10 +244.227106 10 +226.216541 10 + +NAME: MIPC 14:0;O3/18:1(2OH) +PRECURSORMZ: 946.5499 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H84NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: NRKZZQIRZGUMOP-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +946.549878 10 +784.497054 100 +542.477901 10 +524.467336 999 +506.456771 10 +244.227106 10 +226.216541 10 + +NAME: MIPC 14:0;O3/20:4(2OH) +PRECURSORMZ: 968.5342 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C46H82NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: IBCPLRPDHNXKHQ-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +968.534228 10 +806.481404 100 +564.46225 10 +546.451686 999 +528.441121 10 +244.227106 10 +226.216541 10 + +NAME: MIPC 18:1;O3/14:0(2OH) +PRECURSORMZ: 946.5499 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H84NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: MYZUHIZIVBBLRI-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +946.549878 10 +784.497054 100 +542.477901 10 +524.467336 999 +506.456771 10 +298.274056 10 +280.263491 10 + +NAME: MIPC 18:1;O3/18:1(2OH) +PRECURSORMZ: 1000.5968 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C48H90NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: LYOJNPDYSXPUJR-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1000.596828 10 +838.544005 100 +596.524851 10 +578.514286 999 +560.503721 10 +298.274056 10 +280.263491 10 + +NAME: MIPC 18:1;O3/20:4(2OH) +PRECURSORMZ: 1022.5812 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C50H88NO18P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)C(O)C(O)CCCC=CCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: FMRYQFLSMCFXRQ-UHFFFAOYSA-N +COMPOUNDCLASS: MIPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1022.581178 10 +860.528355 100 +618.509201 10 +600.498636 999 +582.488071 10 +298.274056 10 +280.263491 10 + +NAME: NGcGM3 28:0;O2 +PRECURSORMZ: 542.3076 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C51H94N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: QIZKLJKGBVIVFQ-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +542.307635 5 +306.083055 5 +87.008768 5 + +NAME: NGcGM3 32:1;O2 +PRECURSORMZ: 569.3311 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: DYFDGIXAEHPKJN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +569.33111 5 +306.083055 5 +87.008768 5 + +NAME: NGcGM3 34:4;O2 +PRECURSORMZ: 580.3233 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C57H98N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: AAMCCQIKQRSHFN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +580.323285 5 +306.083055 5 +87.008768 5 + +NAME: NGcGM3 36:2;O2 +PRECURSORMZ: 596.3546 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C59H106N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: HBQWENNHYLQOKK-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +596.354585 5 +306.083055 5 +87.008768 5 + +NAME: NGcGM3 38:5;O2 +PRECURSORMZ: 607.3468 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C61H104N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: MQJUOKHTDZJCSW-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +607.34676 5 +306.083055 5 +87.008768 5 + +NAME: NGcGM3 28:0;O2 +PRECURSORMZ: 1085.6225 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C51H94N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: QIZKLJKGBVIVFQ-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1085.622546 999 +778.532215 5 +306.083055 100 +87.008768 5 + +NAME: NGcGM3 32:1;O2 +PRECURSORMZ: 1139.6695 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: DYFDGIXAEHPKJN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1139.669496 999 +832.579165 5 +306.083055 100 +87.008768 5 + +NAME: NGcGM3 34:4;O2 +PRECURSORMZ: 1161.6538 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C57H98N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: AAMCCQIKQRSHFN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1161.653846 999 +854.563515 5 +306.083055 100 +87.008768 5 + +NAME: NGcGM3 36:2;O2 +PRECURSORMZ: 1193.7164 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C59H106N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: HBQWENNHYLQOKK-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1193.716447 999 +886.626115 5 +306.083055 100 +87.008768 5 + +NAME: NGcGM3 38:5;O2 +PRECURSORMZ: 1215.7008 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C61H104N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: MQJUOKHTDZJCSW-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1215.700797 999 +908.610465 5 +306.083055 100 +87.008768 5 + +NAME: NGcGM3 14:0;O2/14:0 +PRECURSORMZ: 1087.6371 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C51H94N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: QIZKLJKGBVIVFQ-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1087.637099 50 +1069.626534 400 +780.546768 150 +762.536203 300 +618.493945 250 +600.48338 500 +456.441121 150 +438.430556 999 +420.419992 150 +210.221626 200 + +NAME: NGcGM3 14:0;O2/18:1 +PRECURSORMZ: 1141.684 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: DYFDGIXAEHPKJN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1141.684049 50 +1123.673485 400 +834.593718 150 +816.583153 300 +672.540895 250 +654.53033 500 +510.488071 150 +492.477507 999 +474.466942 150 +210.221626 200 + +NAME: NGcGM3 14:0;O2/20:4 +PRECURSORMZ: 1163.6684 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C57H98N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: AAMCCQIKQRSHFN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1163.668399 50 +1145.657835 400 +856.578068 150 +838.567503 300 +694.525245 250 +676.51468 500 +532.472421 150 +514.461857 999 +496.451292 150 +210.221626 200 + +NAME: NGcGM3 18:1;O2/14:0 +PRECURSORMZ: 1141.684 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: ZOCQNFIEHQBECH-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1141.684049 50 +1123.673485 400 +834.593718 150 +816.583153 300 +672.540895 250 +654.53033 500 +510.488071 150 +492.477507 999 +474.466942 150 +264.268576 200 + +NAME: NGcGM3 18:1;O2/18:1 +PRECURSORMZ: 1195.731 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C59H106N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: HBQWENNHYLQOKK-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1195.730999 50 +1177.720435 400 +888.640668 150 +870.630104 300 +726.587845 250 +708.57728 500 +564.535021 150 +546.524457 999 +528.513892 150 +264.268576 200 + +NAME: NGcGM3 18:1;O2/20:4 +PRECURSORMZ: 1217.7153 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C61H104N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: MQJUOKHTDZJCSW-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +1217.715349 50 +1199.704785 400 +910.625018 150 +892.614454 300 +748.572195 250 +730.56163 500 +586.519371 150 +568.508807 999 +550.498242 150 +264.268576 200 + +NAME: NGcGM3 14:0;O2/14:0 +PRECURSORMZ: 1104.6636 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C51H94N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: QIZKLJKGBVIVFQ-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1104.663648 1 +1087.637099 50 +1069.626534 400 +780.546768 150 +762.536203 300 +618.493945 250 +600.48338 500 +456.441121 150 +438.430556 999 +420.419992 150 +210.221626 200 + +NAME: NGcGM3 14:0;O2/18:1 +PRECURSORMZ: 1158.7106 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: DYFDGIXAEHPKJN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1158.710598 1 +1141.684049 50 +1123.673485 400 +834.593718 150 +816.583153 300 +672.540895 250 +654.53033 500 +510.488071 150 +492.477507 999 +474.466942 150 +210.221626 200 + +NAME: NGcGM3 14:0;O2/20:4 +PRECURSORMZ: 1180.6949 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H98N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)CCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: AAMCCQIKQRSHFN-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1180.694948 1 +1163.668399 50 +1145.657835 400 +856.578068 150 +838.567503 300 +694.525245 250 +676.51468 500 +532.472421 150 +514.461857 999 +496.451292 150 +210.221626 200 + +NAME: NGcGM3 18:1;O2/14:0 +PRECURSORMZ: 1158.7106 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H100N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: ZOCQNFIEHQBECH-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1158.710598 1 +1141.684049 50 +1123.673485 400 +834.593718 150 +816.583153 300 +672.540895 250 +654.53033 500 +510.488071 150 +492.477507 999 +474.466942 150 +264.268576 200 + +NAME: NGcGM3 18:1;O2/18:1 +PRECURSORMZ: 1212.7575 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C59H106N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: HBQWENNHYLQOKK-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1212.757549 1 +1195.730999 50 +1177.720435 400 +888.640668 150 +870.630104 300 +726.587845 250 +708.57728 500 +564.535021 150 +546.524457 999 +528.513892 150 +264.268576 200 + +NAME: NGcGM3 18:1;O2/20:4 +PRECURSORMZ: 1234.7419 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C61H104N2O22 +SMILES: O=C(O)C1(OC2C(O)C(OC(CO)C2O)OC3C(O)C(O)C(OCC(NC(=O)CCCCCCC=CCC=CCC=CCC=CCC)C(O)C=CCCCCCCCCCCCCC)OC3CO)OC(C(O)C(O)CO)C(N=C(O)CO)C(O)C1 +INCHIKEY: MQJUOKHTDZJCSW-UHFFFAOYSA-N +COMPOUNDCLASS: NGcGM3 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1234.741899 1 +1217.715349 50 +1199.704785 400 +910.625018 150 +892.614454 300 +748.572195 250 +730.56163 500 +586.519371 150 +568.508807 999 +550.498242 150 +264.268576 200 + +NAME: PE-Cer 14:0;O2/18:1;O +PRECURSORMZ: 647.477 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H69N2O7P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: WINPGDGCOIPPHE-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +647.476963 10 +367.236732 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 14:0;O2/20:4;O +PRECURSORMZ: 669.4613 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H67N2O7P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: GGDJVKOGRYOXMN-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +669.461313 10 +367.236732 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 18:1;O2/14:0;O +PRECURSORMZ: 647.477 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H69N2O7P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCC +INCHIKEY: OTGMLILMWIUGLH-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +647.476963 10 +421.283683 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 18:1;O2/20:4;O +PRECURSORMZ: 723.5083 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H73N2O7P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: XEPJAQSRPDAEAZ-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +723.508263 10 +421.283683 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 14:0;O2/18:1 +PRECURSORMZ: 631.482 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H69N2O6P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: JGFOKFRJUVWWAC-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +631.482048 10 +367.236732 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 14:0;O2/20:4 +PRECURSORMZ: 653.4664 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H67N2O6P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: LSEFBPWIJBQXLM-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +653.466398 10 +367.236732 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 18:1;O2/14:0 +PRECURSORMZ: 631.482 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C34H69N2O6P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: HMLBAPSTNRQTLF-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +631.482048 10 +421.283683 10 +140.011818 300 +78.959054 150 + +NAME: PE-Cer 18:1;O2/20:4 +PRECURSORMZ: 707.5133 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H73N2O6P +SMILES: O=C(NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: JPZUHDNQYKXPSR-UHFFFAOYSA-N +COMPOUNDCLASS: PE_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +707.513348 10 +421.283683 10 +140.011818 300 +78.959054 150 + +NAME: SPB 18:1;O3 +PRECURSORMZ: 316.2846 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C18H37NO3 +SMILES: OCC(N)C(O)C(O)CCCC=CCCCCCCCCC +INCHIKEY: CQKNELOTFUSOTP-UHFFFAOYSA-N +COMPOUNDCLASS: PhytoSph +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +316.28462 50 +280.263491 999 +268.263491 999 +262.252926 500 +250.252926 500 + +NAME: SPB 18:0;O3 +PRECURSORMZ: 318.3003 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C18H39NO3 +SMILES: OCC(N)C(O)C(O)CCCCCCCCCCCCCC +INCHIKEY: AERBNCYCJBRYDG-UHFFFAOYSA-N +COMPOUNDCLASS: PhytoSph +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +318.300271 50 +282.279141 999 +270.279141 999 +264.268576 500 +252.268576 500 + +NAME: PI-Cer 14:0;O2/18:1;O +PRECURSORMZ: 766.4876 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H74NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: XATGGCSTOGOHPK-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +766.487587 999 +604.434764 5 +486.247357 5 +241.011877 150 +78.959054 200 + +NAME: PI-Cer 14:0;O2/20:4;O +PRECURSORMZ: 788.4719 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H72NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSGRLTYUWVXIJF-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +788.471937 999 +626.419114 5 +486.247357 5 +241.011877 150 +78.959054 200 + +NAME: PI-Cer 18:1;O2/14:0;O +PRECURSORMZ: 766.4876 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H74NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCCCCCCCC +INCHIKEY: XYJCLDUCRLRAGM-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +766.487587 999 +604.434764 5 +540.294307 5 +241.011877 150 +78.959054 200 + +NAME: PI-Cer 18:1;O2/20:4;O +PRECURSORMZ: 842.5189 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H78NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ZNCKUWQACBFIBE-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +842.518887 999 +680.466064 5 +540.294307 5 +241.011877 150 +78.959054 200 + +NAME: PI-Cer 28:0;O3 +PRECURSORMZ: 714.4552 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C34H68NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CC(O)CCCCCCCCCCC +INCHIKEY: GBPNZSDCJHTGMB-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +714.45519 5 +454.425471 999 + +NAME: PI-Cer 32:1;O3 +PRECURSORMZ: 768.5021 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H74NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: XATGGCSTOGOHPK-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +768.50214 5 +508.472421 999 + +NAME: PI-Cer 34:4;O3 +PRECURSORMZ: 790.4865 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H72NO12P +SMILES: O=C(NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCC)CC(O)CCCCC=CCC=CCC=CCC=CCC +INCHIKEY: MSGRLTYUWVXIJF-UHFFFAOYSA-N +COMPOUNDCLASS: PI_Cer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 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Negative +FORMULA: C34H67NO12S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: XASRNPFJOUGNQA-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +712.431121 999 +96.960103 5 + +NAME: SHexCer 32:1;O3 +PRECURSORMZ: 766.4781 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73NO12S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: AUJJHCVGZZSDBV-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +766.478071 999 +96.960103 5 + +NAME: SHexCer 34:4;O3 +PRECURSORMZ: 788.4624 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H71NO12S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: JTHNLAYTXDRTFP-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +788.462421 999 +96.960103 5 + +NAME: SHexCer 36:2;O3 +PRECURSORMZ: 820.525 +PRECURSORTYPE: [M-H]- +IONMODE: Negative 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100 + +NAME: SHexCer 14:0;O2/20:4;O +PRECURSORMZ: 790.477 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H71NO12S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)C(O)CCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: JTHNLAYTXDRTFP-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +790.476974 400 +692.509595 400 +530.456771 500 +512.446206 600 +228.232191 150 +210.221626 999 +198.221626 100 + +NAME: SHexCer 18:1;O2/14:0;O +PRECURSORMZ: 768.4926 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H73NO12S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCC +INCHIKEY: DUYFNHLZHMLJMZ-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +768.492624 400 +670.525245 400 +508.472421 500 +490.461857 600 +282.279141 150 +264.268576 999 +252.268576 100 + +NAME: SHexCer 18:1;O2/20:4;O +PRECURSORMZ: 844.5239 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H77NO12S +SMILES: 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[M-H]- +IONMODE: Negative +FORMULA: C34H67NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)CCCCCCCCCCCCC +INCHIKEY: SDICNYZYYNGNMP-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +696.436207 999 +96.960103 10 + +NAME: SHexCer 32:1;O2 +PRECURSORMZ: 750.4832 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: VJYFUMHVENWGGF-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +750.483157 999 +96.960103 10 + +NAME: SHexCer 34:4;O2 +PRECURSORMZ: 772.4675 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H71NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: OXSJEMJHQLKGCZ-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +772.467507 999 +96.960103 10 + +NAME: SHexCer 36:2;O2 +PRECURSORMZ: 804.5301 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H79NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: NXJDPFSYOMFVES-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +804.530107 999 +96.960103 10 + +NAME: SHexCer 38:5;O2 +PRECURSORMZ: 826.5145 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: SFUFUBNVLDSRNB-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +826.514457 999 +96.960103 10 + +NAME: SHexCer 14:0;O2/18:1 +PRECURSORMZ: 752.4977 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H73NO11S +SMILES: O=C(NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: VJYFUMHVENWGGF-UHFFFAOYSA-N +COMPOUNDCLASS: SHexCer +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +752.49771 1 +672.540895 150 +654.53033 999 +510.488071 100 +492.477507 450 +474.466942 400 +392.300664 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[M+Na]+ +IONMODE: Positive +FORMULA: C43H79N2O6P +SMILES: O=C(NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: SNVZBJBLBAYUCY-UHFFFAOYSA-N +COMPOUNDCLASS: SM +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +773.556796 999 +714.483296 800 +590.490751 999 +550.498242 200 + +NAME: SPB 18:1;O2 +PRECURSORMZ: 300.2897 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C18H37NO2 +SMILES: OCC(N)C(O)C=CCCCCCCCCCCCCC +INCHIKEY: WWUZIQQURGPMPG-UHFFFAOYSA-N +COMPOUNDCLASS: Sph +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +300.289706 50 +282.279141 999 +264.268576 400 +252.268576 500 +93.069877 300 +79.054227 500 + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GL.msp b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GL.msp new file mode 100644 index 000000000..6d03b8560 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GL.msp @@ -0,0 +1,1442 @@ +NAME: ADGGA 14:0_16:0_18:1 +PRECURSORMZ: 979.7455 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C57H104O12 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZOVLACZXFZGZMQ-UHFFFAOYSA-N +COMPOUNDCLASS: ADGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +979.745502 999 +281.248604 300 +255.232954 300 +227.201654 300 + +NAME: ADGGA 20:4_16:0_18:1 +PRECURSORMZ: 1055.7768 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C63H108O12 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: JGIMGIKZTABYKM-UHFFFAOYSA-N +COMPOUNDCLASS: ADGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1055.776802 999 +303.232954 300 +281.248604 300 +255.232954 300 + +NAME: ADGGA (O-14:0)16:0_18:1 +PRECURSORMZ: 998.7866 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H104O12 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZOVLACZXFZGZMQ-UHFFFAOYSA-N +COMPOUNDCLASS: ADGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +998.786604 300 +577.519037 100 +387.23773 999 +339.289371 300 +313.273721 300 +211.205642 300 + +NAME: ADGGA (O-20:4)16:0_18:1 +PRECURSORMZ: 1074.8179 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C63H108O12 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: JGIMGIKZTABYKM-UHFFFAOYSA-N +COMPOUNDCLASS: ADGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1074.817904 300 +577.519037 100 +463.26903 999 +339.289371 300 +313.273721 300 +287.236942 300 + +NAME: CL 12:0_14:0_16:1_18:1 +PRECURSORMZ: 645.4319 +PRECURSORTYPE: [M-2H]2- +IONMODE: Negative +FORMULA: C69H130O17P2 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XVQRKDUVBIHDPB-UHFFFAOYSA-N +COMPOUNDCLASS: CL +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +645.431887 500 +417.241149 300 +389.209849 300 +363.194199 300 +335.162899 300 +281.248604 999 +253.217304 999 +227.201654 999 +199.170354 999 +152.995834 500 + +NAME: CL 12:0_14:0_16:1_18:1 +PRECURSORMZ: 1291.871 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C69H130O17P2 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XVQRKDUVBIHDPB-UHFFFAOYSA-N +COMPOUNDCLASS: CL +RETENTIONTIME: +COMMENT: +Num Peaks: 12 +1291.87105 999 +671.465729 500 +563.371829 500 +417.241149 700 +389.209849 700 +363.194199 700 +335.162899 700 +281.248604 500 +253.217304 500 +227.201654 500 +199.170354 500 +152.995834 300 + +NAME: CL 26:0_34:2 +PRECURSORMZ: 1310.9122 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H130O17P2 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XVQRKDUVBIHDPB-UHFFFAOYSA-N +COMPOUNDCLASS: CL +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1310.912152 50 +1293.885602 300 +575.503387 999 +467.409487 999 + +NAME: DGCC 16:0_18:1 +PRECURSORMZ: 754.6191450357 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H83NO8 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-])CCCCCCCCCCCCCCC +INCHIKEY: PDTNQRNURMVYAJ-UHFFFAOYSA-N +COMPOUNDCLASS: DGCC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +754.619145 999 +516.389479 50 +498.378915 50 +490.373829 50 +472.363265 50 +132.101905 100 +104.10699 200 + +NAME: DGDG 16:0_18:1 +PRECURSORMZ: 963.626175032 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C49H90O15 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JRCZTCGPEBCBPF-UHFFFAOYSA-N +COMPOUNDCLASS: DGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +963.626175 100 +917.620696 500 +679.39103 300 +661.380465 300 +653.37538 300 +635.364815 300 +415.145715 200 +397.13515 999 +379.124585 500 +281.248604 600 +255.232954 600 + +NAME: DGDG 16:0_18:1 +PRECURSORMZ: 977.641825097 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C49H90O15 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JRCZTCGPEBCBPF-UHFFFAOYSA-N +COMPOUNDCLASS: DGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +977.641825 100 +917.620696 500 +679.39103 300 +661.380465 300 +653.37538 300 +635.364815 300 +415.145715 200 +397.13515 999 +379.124585 500 +281.248604 600 +255.232954 600 + +NAME: DGDG 16:0_18:1 +PRECURSORMZ: 941.61719288 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C49H90O15 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JRCZTCGPEBCBPF-UHFFFAOYSA-N +COMPOUNDCLASS: DGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +941.617193 999 +779.564369 5 +685.376963 5 +659.361313 5 +523.324139 5 +497.308489 5 + +NAME: DGDG 16:0_18:1 +PRECURSORMZ: 936.661797733 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C49H90O15 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JRCZTCGPEBCBPF-UHFFFAOYSA-N +COMPOUNDCLASS: DGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +936.661798 100 +595.529602 999 +577.519037 999 +339.289371 999 +313.273721 999 + +NAME: DGGA 16:0_18:1 +PRECURSORMZ: 769.5471368963 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H78O11 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QMWQXGKTSXKXGC-UHFFFAOYSA-N +COMPOUNDCLASS: DGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +769.547137 999 +531.317471 50 +505.301821 50 +281.248604 500 +255.232954 500 + +NAME: DGGA 16:0_18:1 +PRECURSORMZ: 788.588238869 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H78O11 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC1OC(C(=O)O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QMWQXGKTSXKXGC-UHFFFAOYSA-N +COMPOUNDCLASS: DGGA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +788.588239 100 +577.519037 500 +339.289371 999 +313.273721 999 + +NAME: DGMG 18:1 +PRECURSORMZ: 725.396509452 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C33H60O14 +SMILES: O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: VROZOADUAPWACT-UHFFFAOYSA-N +COMPOUNDCLASS: DGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +725.396509 150 +679.39103 150 +415.145715 200 +397.13515 800 +281.248604 999 + +NAME: DGMG 18:1 +PRECURSORMZ: 739.412159517 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C33H60O14 +SMILES: O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: VROZOADUAPWACT-UHFFFAOYSA-N +COMPOUNDCLASS: DGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +739.41216 150 +679.39103 150 +415.145715 200 +397.13515 800 +281.248604 999 + +NAME: DGMG 18:1 +PRECURSORMZ: 698.432132153 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C33H60O14 +SMILES: O=C(OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: VROZOADUAPWACT-UHFFFAOYSA-N +COMPOUNDCLASS: DGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +698.432132 100 +357.299936 500 +339.289371 999 +265.252592 700 +247.242027 500 + +NAME: DGTS 16:0_18:1 +PRECURSORMZ: 782.615156848 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C44H83NO7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LMOAWGSXADBGPG-UHFFFAOYSA-N +COMPOUNDCLASS: DGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +782.615157 10 +723.601853 100 +695.570552 999 +677.559988 10 +457.340887 50 +431.325237 50 +281.248604 50 +255.232954 50 + +NAME: DGTS 16:0_18:1 +PRECURSORMZ: 796.630806913 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C44H83NO7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LMOAWGSXADBGPG-UHFFFAOYSA-N +COMPOUNDCLASS: DGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +796.630807 10 +723.601853 100 +695.570552 999 +677.559988 10 +457.340887 50 +431.325237 50 +281.248604 50 +255.232954 50 + +NAME: DGTS 16:0_18:1 +PRECURSORMZ: 738.6242304157 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H83NO7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LMOAWGSXADBGPG-UHFFFAOYSA-N +COMPOUNDCLASS: DGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +738.62423 999 +500.394565 300 +482.384 300 +474.378915 300 +456.36835 300 +236.149249 400 +144.101905 50 + +NAME: DGTS 16:0_18:1 +PRECURSORMZ: 760.606174696 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H83NO7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LMOAWGSXADBGPG-UHFFFAOYSA-N +COMPOUNDCLASS: DGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +760.606175 700 +738.62423 50 +701.532675 100 +686.569395 200 +673.537761 999 +417.297531 100 +391.28188 100 +236.149249 50 +144.101905 10 + +NAME: DG_d5 36:2 +PRECURSORMZ: 648.5586 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H67D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: AFSHUZFNMVJNKX-XZPPQYRVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +648.55858 999 + +NAME: DG_d5 34:1 +PRECURSORMZ: 622.5429 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C37H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: YEJYLHKQOBOSCP-BWCYHSMVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +622.54293 999 + +NAME: DG_d5 38:5 +PRECURSORMZ: 670.5429 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: CDIDDLXSXXDECX-ROEILRNBSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +670.54293 999 + +NAME: DG_d5 32:0 +PRECURSORMZ: 596.5273 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C35H63D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCCCCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: JEJLGIQLPYYGEE-YYRBTATQSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +596.52728 999 + +NAME: DG_d5 36:4 +PRECURSORMZ: 644.5273 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H63D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: GYMMHHODMBOFGD-SNWGKLADSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +644.52728 999 + +NAME: DG_d5 40:8 +PRECURSORMZ: 692.5273 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H63D5O5 +SMILES: C([2H])([2H])(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: XZUKUQGHWPETKI-DSWSRLAASA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +692.52728 999 + +NAME: DG_d5 16:0_18:1 +PRECURSORMZ: 617.5875 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: YEJYLHKQOBOSCP-BWCYHSMVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +617.587535 1 +600.560985 50 +582.550421 400 +344.320755 999 +318.305105 999 + +NAME: DG_d5 18:1_20:4 +PRECURSORMZ: 665.5875 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C41H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: CDIDDLXSXXDECX-ROEILRNBSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +665.587535 1 +648.560985 50 +630.550421 400 +366.305105 999 +344.320755 999 + +NAME: DG_d5 16:0_20:4 +PRECURSORMZ: 639.5719 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C39H63D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: GYMMHHODMBOFGD-SNWGKLADSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +639.571885 1 +622.545335 50 +604.534771 400 +366.305105 999 +318.305105 999 + +NAME: DG 36:2 +PRECURSORMZ: 643.527196104 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H72O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: AFSHUZFNMVJNKX-UHFFFAOYSA-N +COMPOUNDCLASS: DG +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +643.527196 999 + +NAME: DG 34:1 +PRECURSORMZ: 617.51154604 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C37H70O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCCCCCCCCC +INCHIKEY: YEJYLHKQOBOSCP-UHFFFAOYSA-N +COMPOUNDCLASS: DG +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +617.511546 999 + +NAME: DG 32:0 +PRECURSORMZ: 591.495895976 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C35H68O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCC +INCHIKEY: JEJLGIQLPYYGEE-UHFFFAOYSA-N +COMPOUNDCLASS: DG +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +591.495896 999 + +NAME: DG 16:0_18:1 +PRECURSORMZ: 612.556150893 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H70O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)CO)CCCCCCCCCCCCCCC +INCHIKEY: YEJYLHKQOBOSCP-UHFFFAOYSA-N +COMPOUNDCLASS: DG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +612.556151 1 +595.529602 50 +577.519037 400 +339.289371 999 +313.273721 999 + +NAME: DLCL 16:0_18:1 +PRECURSORMZ: 901.5212688283 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H84O15P2 +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: XYIGCLORAXDFML-UHFFFAOYSA-N +COMPOUNDCLASS: DLCL +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +901.521269 999 +435.251714 250 +409.236064 250 +281.248604 50 +255.232954 50 +152.995834 500 + +NAME: DGDG O-18:1_16:0 +PRECURSORMZ: 949.6469 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C49H92O14 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: UWFZBCOPIAHGIG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +949.64691 100 +903.641431 500 +665.411766 300 +647.401201 300 +255.232954 600 + +NAME: DGDG O-16:0_18:1 +PRECURSORMZ: 949.6469 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C49H92O14 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZNRXYVMBDZMLGK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +949.64691 100 +903.641431 500 +639.396116 300 +621.385551 300 +281.248604 600 + +NAME: DGDG O-18:1_16:0 +PRECURSORMZ: 963.6626 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C49H92O14 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: UWFZBCOPIAHGIG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: 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O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZNRXYVMBDZMLGK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +927.637928 999 + +NAME: DGDG O-18:1_16:0 +PRECURSORMZ: 922.6825 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C49H92O14 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: UWFZBCOPIAHGIG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +922.682533 100 +581.550337 999 +563.539773 999 +325.310107 999 + +NAME: DGDG O-16:0_18:1 +PRECURSORMZ: 922.6825 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C49H92O14 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZNRXYVMBDZMLGK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +922.682533 100 +581.550337 999 +563.539773 999 +299.294457 999 + +NAME: DG O-18:1_16:0 +PRECURSORMZ: 598.5769 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H72O4 +SMILES: O=C(OC(CO)COCCCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: KRCAFDJIIDJILQ-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +598.576886 1 +563.539773 50 +313.273721 999 + +NAME: DG O-16:0_18:1 +PRECURSORMZ: 598.5769 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H72O4 +SMILES: O=C(OC(CO)COCCCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZDRGKGZHXIWXJD-UHFFFAOYSA-N +COMPOUNDCLASS: EtherDG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +598.576886 1 +563.539773 50 +339.289371 999 + +NAME: MGDG O-18:1_16:0 +PRECURSORMZ: 787.5941 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JVOGCNLXXXLAFT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +787.594087 1 +741.588608 200 +503.358942 50 +255.232954 999 + +NAME: MGDG O-16:0_18:1 +PRECURSORMZ: 787.5941 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DYPHHCMHRAPUBW-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +787.594087 1 +741.588608 200 +477.343292 50 +281.248604 999 + +NAME: MGDG O-18:1_16:0 +PRECURSORMZ: 801.6097 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JVOGCNLXXXLAFT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +801.609737 1 +741.588608 200 +503.358942 50 +255.232954 999 + +NAME: MGDG O-16:0_18:1 +PRECURSORMZ: 801.6097 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DYPHHCMHRAPUBW-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +801.609737 1 +741.588608 200 +477.343292 50 +281.248604 999 + +NAME: MGDG O-18:1_16:0 +PRECURSORMZ: 765.5851 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JVOGCNLXXXLAFT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +765.585105 999 +509.344875 150 + +NAME: MGDG O-16:0_18:1 +PRECURSORMZ: 765.5851 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DYPHHCMHRAPUBW-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +765.585105 999 +483.329225 150 + +NAME: MGDG O-18:1_16:0 +PRECURSORMZ: 760.6297 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JVOGCNLXXXLAFT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +760.62971 100 +563.539773 100 +313.273721 999 + +NAME: MGDG O-16:0_18:1 +PRECURSORMZ: 760.6297 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H82O9 +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DYPHHCMHRAPUBW-UHFFFAOYSA-N +COMPOUNDCLASS: EtherMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +760.62971 100 +563.539773 100 +339.289371 999 + +NAME: SMGDG O-18:1_16:0 +PRECURSORMZ: 821.5454 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H82O12S +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JEYWBXCURAPUKL-UHFFFAOYSA-N +COMPOUNDCLASS: EtherSMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +821.545423 999 +565.305192 5 +241.002362 5 +96.960103 5 + +NAME: SMGDG O-16:0_18:1 +PRECURSORMZ: 821.5454 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H82O12S +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JWAXUCANRGWOFV-UHFFFAOYSA-N +COMPOUNDCLASS: EtherSMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +821.545423 999 +539.289542 5 +241.002362 5 +96.960103 5 + +NAME: SMGDG O-18:1_16:0 +PRECURSORMZ: 840.5865 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H82O12S +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JEYWBXCURAPUKL-UHFFFAOYSA-N +COMPOUNDCLASS: EtherSMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +840.586525 5 +581.550337 100 +563.539773 700 +325.310107 50 +313.273721 999 +239.236942 50 + +NAME: SMGDG O-16:0_18:1 +PRECURSORMZ: 840.5865 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H82O12S +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JWAXUCANRGWOFV-UHFFFAOYSA-N +COMPOUNDCLASS: EtherSMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +840.586525 5 +581.550337 100 +563.539773 700 +339.289371 999 +299.294457 50 +265.252592 50 + +NAME: TG O-14:0_16:0_18:1 +PRECURSORMZ: 813.7306 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C51H98O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: NUCMXUQXLRBGIN-UHFFFAOYSA-N +COMPOUNDCLASS: EtherTG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +813.730647 999 +557.490417 50 +531.474767 50 + +NAME: TG O-20:4_16:0_18:1 +PRECURSORMZ: 889.7619 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C57H102O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC +INCHIKEY: HQDCUPGWWHEVHO-UHFFFAOYSA-N +COMPOUNDCLASS: EtherTG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +889.761947 999 +633.521717 50 +607.506067 50 + +NAME: TG O-14:0_16:0_18:1 +PRECURSORMZ: 808.7753 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C51H98O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: NUCMXUQXLRBGIN-UHFFFAOYSA-N +COMPOUNDCLASS: EtherTG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +808.775252 100 +791.748703 50 +577.519037 999 +535.508472 999 +509.492822 999 + +NAME: TG O-20:4_16:0_18:1 +PRECURSORMZ: 884.8066 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H102O5 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COCCCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC +INCHIKEY: HQDCUPGWWHEVHO-UHFFFAOYSA-N +COMPOUNDCLASS: EtherTG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +884.806552 100 +867.780003 50 +611.539773 999 +585.524122 999 +577.519037 999 + +NAME: LDGCC 18:1 +PRECURSORMZ: 516.3894794557 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H53NO7 +SMILES: O=C(OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-])CCCCCCCC=CCCCCCCCC +INCHIKEY: HNOAZCDJGXXOLH-UHFFFAOYSA-N +COMPOUNDCLASS: LDGCC +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +516.389479 999 +132.101905 100 +104.10699 200 + +NAME: LDGTS 18:1 +PRECURSORMZ: 544.385491268 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C28H53NO6 +SMILES: O=C(OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FTLDFSGPEPRILR-UHFFFAOYSA-N +COMPOUNDCLASS: LDGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +544.385491 1 +457.340887 999 +281.248604 500 + +NAME: LDGTS 18:1 +PRECURSORMZ: 558.401141333 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C28H53NO6 +SMILES: O=C(OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FTLDFSGPEPRILR-UHFFFAOYSA-N +COMPOUNDCLASS: LDGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +558.401141 1 +457.340887 999 +281.248604 500 + +NAME: LDGTS 18:1 +PRECURSORMZ: 500.3945648357 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H53NO6 +SMILES: O=C(OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FTLDFSGPEPRILR-UHFFFAOYSA-N +COMPOUNDCLASS: LDGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +500.394565 400 +482.384 200 +236.149249 400 +218.138685 50 +144.101905 50 + +NAME: LDGTS 18:1 +PRECURSORMZ: 522.376509116 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C28H53NO6 +SMILES: O=C(OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FTLDFSGPEPRILR-UHFFFAOYSA-N +COMPOUNDCLASS: LDGTS +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +522.376509 300 +435.308095 999 +419.313181 200 +236.149249 100 + +NAME: MGDG 16:0_18:1 +PRECURSORMZ: 801.573351612 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C43H80O10 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: GJPFUHJUTMNEJR-UHFFFAOYSA-N +COMPOUNDCLASS: MGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +801.573352 300 +755.567872 100 +517.338207 50 +491.322557 50 +281.248604 999 +255.232954 999 +253.092891 50 + +NAME: MGDG 16:0_18:1 +PRECURSORMZ: 815.589001677 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C43H80O10 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: GJPFUHJUTMNEJR-UHFFFAOYSA-N +COMPOUNDCLASS: MGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +815.589002 300 +755.567872 100 +517.338207 50 +491.322557 50 +281.248604 999 +255.232954 999 +253.092891 50 + +NAME: MGDG 16:0_18:1 +PRECURSORMZ: 774.608974313 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H80O10 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: GJPFUHJUTMNEJR-UHFFFAOYSA-N +COMPOUNDCLASS: MGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +774.608974 100 +577.519037 600 +339.289371 999 +313.273721 999 + +NAME: MGMG 18:1 +PRECURSORMZ: 563.343686032 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C27H50O9 +SMILES: O=C(OCC(O)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NFWYGIXMHGBINM-UHFFFAOYSA-N +COMPOUNDCLASS: MGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +563.343686 200 +281.248604 999 + +NAME: MGMG 18:1 +PRECURSORMZ: 577.359336097 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C27H50O9 +SMILES: O=C(OCC(O)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NFWYGIXMHGBINM-UHFFFAOYSA-N +COMPOUNDCLASS: MGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +577.359336 200 +281.248604 999 + +NAME: MGMG 18:1 +PRECURSORMZ: 536.379308733 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H50O9 +SMILES: O=C(OCC(O)COC1OC(CO)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NFWYGIXMHGBINM-UHFFFAOYSA-N +COMPOUNDCLASS: MGMG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +536.379309 100 +339.289371 999 +265.252592 500 +247.242027 500 + +NAME: MG 18:1 +PRECURSORMZ: 357.2999361797 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H40O4 +SMILES: O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: RZRNAYUHWVFMIP-UHFFFAOYSA-N +COMPOUNDCLASS: MG +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +357.299936 100 +339.289371 999 +265.252592 50 + +NAME: MG 18:1 +PRECURSORMZ: 374.326485313 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C21H40O4 +SMILES: O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: RZRNAYUHWVFMIP-UHFFFAOYSA-N +COMPOUNDCLASS: MG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +374.326485 100 +357.299936 50 +339.289371 999 +265.252592 50 + +NAME: MLCL 14:0/16:0_18:1 +PRECURSORMZ: 1111.7196 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C57H110O16P2 +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: JFLULQZSFRUIMT-UHFFFAOYSA-N +COMPOUNDCLASS: MLCL +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1111.719634 999 +673.481379 300 +381.204764 300 +281.248604 100 +255.232954 100 +227.201654 100 +152.995834 300 + +NAME: MLCL 20:4/16:0_18:1 +PRECURSORMZ: 1187.7509 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C63H114O16P2 +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC +INCHIKEY: MCUGMBGYWNFJAI-UHFFFAOYSA-N +COMPOUNDCLASS: MLCL +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1187.750934 999 +673.481379 300 +457.236064 300 +303.232954 100 +281.248604 100 +255.232954 100 +152.995834 300 + +NAME: TG 16:0_18:1_14:0;O +PRECURSORMZ: 838.7494 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C51H96O7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)CCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: YHNSVYJJBHKKKW-UHFFFAOYSA-N +COMPOUNDCLASS: OxTG +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +838.749431 100 +821.722882 50 +803.712317 500 +577.519037 999 +565.482652 999 +547.472087 500 +539.467002 999 +521.456437 500 +339.289371 100 +313.273721 100 +227.200556 200 + +NAME: TG 16:0_18:1_20:4;O +PRECURSORMZ: 914.7807 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H100O7 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCC(O)C=CCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC +INCHIKEY: LFJNXPZNAUQVIP-UHFFFAOYSA-N +COMPOUNDCLASS: OxTG +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +914.780731 100 +897.754182 50 +879.743617 500 +641.513952 999 +623.503387 500 +615.498302 999 +597.487737 500 +577.519037 999 +339.289371 100 +313.273721 100 +303.231857 200 + +NAME: SMGDG 16:0_18:1 +PRECURSORMZ: 835.5246872003 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H80O13S +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: RLKWCOQWOZZAAA-UHFFFAOYSA-N +COMPOUNDCLASS: SMGDG +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +835.524687 999 +579.284457 10 +553.268807 10 +281.248604 10 +255.232954 10 +241.002362 10 +96.960103 10 + +NAME: SQDG 16:0_18:1 +PRECURSORMZ: 819.5297725803 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H80O12S +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: SQOJCPIJIDPYDD-UHFFFAOYSA-N +COMPOUNDCLASS: SQDG +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +819.529773 999 +563.289542 100 +537.273892 100 +281.248604 100 +255.232954 100 +225.007447 200 + +NAME: SQDG 16:0_18:1 +PRECURSORMZ: 838.570874553 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H80O12S +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: SQOJCPIJIDPYDD-UHFFFAOYSA-N +COMPOUNDCLASS: SQDG +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +838.570875 50 +595.529602 100 +577.519037 200 +565.304095 100 +539.288445 100 +339.289371 999 +313.273721 999 +265.252592 100 +239.236942 100 + +NAME: TG_d5 16:0_18:1_20:4 +PRECURSORMZ: 908.7726 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C57H95D5O6 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])[2H] +INCHIKEY: WNGNQJVTTOEUDY-BNBIYGQLSA-N +COMPOUNDCLASS: TG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +908.772595 999 +652.532365 50 +626.516715 50 +604.532365 50 + +NAME: TG_d5 16:0_18:1_20:4 +PRECURSORMZ: 903.8172 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H95D5O6 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(OC(CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)([2H])[2H] +INCHIKEY: WNGNQJVTTOEUDY-BNBIYGQLSA-N +COMPOUNDCLASS: TG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +903.8172 100 +886.790651 50 +630.550421 999 +604.534771 999 +582.550421 999 + +NAME: TG 12:0_14:0_16:1;O(FA 18:1) +PRECURSORMZ: 1018.9008 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C63H116O8 +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)C=CCCCCCC)CCCCCCCCCCC +INCHIKEY: AZDFMFZMJCGICN-UHFFFAOYSA-N +COMPOUNDCLASS: TG_EST +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +1018.900846 200 +1001.874297 50 +801.696667 800 +773.665367 800 +719.618417 250 +519.440787 100 +491.409487 100 +467.409487 999 + +NAME: TG 16:0_18:1_20:4 +PRECURSORMZ: 903.7412 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C57H100O6 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WNGNQJVTTOEUDY-UHFFFAOYSA-N +COMPOUNDCLASS: TG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +903.741212 999 +647.500981 50 +621.485331 50 +599.500981 50 + +NAME: TG 16:0_18:1_20:4 +PRECURSORMZ: 898.7858 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C57H100O6 +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WNGNQJVTTOEUDY-UHFFFAOYSA-N +COMPOUNDCLASS: TG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +898.785816 100 +881.759267 50 +625.519037 999 +599.503387 999 +577.519037 999 + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GP.msp b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GP.msp new file mode 100644 index 000000000..63bd00f5c --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_GP.msp @@ -0,0 +1,3139 @@ +NAME: BisMeLPA 18:1 +PRECURSORMZ: 465.2975668297 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H45O7P +SMILES: O=C(OCC(O)COP(=O)(OC)OC)CCCCCCCC=CCCCCCCCC +INCHIKEY: ASKTWGZHLOOGNJ-UHFFFAOYSA-N +COMPOUNDCLASS: BisMeLPA +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +465.297567 1 +447.287002 200 +339.289371 999 +183.041687 150 +165.031122 200 +127.015472 400 + +NAME: bmPC 16:0_18:1 +PRECURSORMZ: 818.59165813 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C43H84NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LTKARJWBHDBQTK-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +818.591658 200 +758.570529 999 +520.340863 50 +502.330299 50 +494.325213 50 +476.314648 50 +281.248604 600 +255.232954 600 + +NAME: bmPC 16:0_18:1 +PRECURSORMZ: 832.607308195 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C43H84NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LTKARJWBHDBQTK-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +832.607308 200 +758.570529 999 +520.340863 50 +502.330299 50 +494.325213 50 +476.314648 50 +281.248604 600 +255.232954 600 + +NAME: bmPC 16:0_18:1 +PRECURSORMZ: 774.6007316977 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C43H84NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LTKARJWBHDBQTK-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +774.600732 300 +536.371066 50 +518.360501 50 +510.355416 50 +492.344851 50 +198.088971 999 +100.112076 100 + +NAME: bmPC 36:2 +PRECURSORMZ: 822.598326042 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H86NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: BJABKZWOBCGGTF-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +822.598326 999 +763.524827 500 +625.516631 600 +603.534687 400 +160.997416 400 +100.112076 100 + +NAME: bmPC 34:1 +PRECURSORMZ: 796.582675978 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H84NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LTKARJWBHDBQTK-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +796.582676 999 +737.509177 500 +599.500981 600 +577.519037 400 +160.997416 400 +100.112076 100 + +NAME: bmPC 32:0 +PRECURSORMZ: 770.567025914 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H82NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC(C)C[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: LQSOXFZVVHFPKU-UHFFFAOYSA-N +COMPOUNDCLASS: bmPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +770.567026 999 +711.493527 500 +573.485331 600 +551.503387 400 +160.997416 400 +100.112076 100 + +NAME: BMP 16:0_18:1 +PRECURSORMZ: 766.559260847 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C40H77O10P +SMILES: O=C(OC(CO)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: SYTYABKFFXZOKX-UHFFFAOYSA-N +COMPOUNDCLASS: BMP +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +766.559261 50 +577.519037 50 +339.289371 999 +313.273721 999 + +NAME: DG_d5 36:2 +PRECURSORMZ: 648.5586 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H67D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: AFSHUZFNMVJNKX-XZPPQYRVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +648.55858 999 + +NAME: DG_d5 34:1 +PRECURSORMZ: 622.5429 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C37H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: YEJYLHKQOBOSCP-BWCYHSMVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +622.54293 999 + +NAME: DG_d5 32:0 +PRECURSORMZ: 596.5273 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C35H63D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCCCCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: JEJLGIQLPYYGEE-YYRBTATQSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +596.52728 999 + +NAME: DG_d5 16:0_18:1 +PRECURSORMZ: 617.5875 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H65D5O5 +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(O)([2H])[2H] +INCHIKEY: YEJYLHKQOBOSCP-BWCYHSMVSA-N +COMPOUNDCLASS: DG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +617.587535 1 +600.560985 50 +582.550421 400 +344.320755 999 +318.305105 999 + +NAME: DMPE 16:0_18:1 +PRECURSORMZ: 744.5548787303 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C41H80NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCCCCCCCCCCC +INCHIKEY: ZSVMWQMKUKDZTH-UHFFFAOYSA-N +COMPOUNDCLASS: DMPE +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +744.554879 150 +506.325213 10 +488.314648 10 +480.309563 10 +462.298998 10 +281.248604 999 +255.232954 999 +224.069333 5 +168.043118 5 + +NAME: DMPE 16:0_18:1 +PRECURSORMZ: 746.5694315697 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C41H80NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C)CCCCCCCCCCCCCCC +INCHIKEY: ZSVMWQMKUKDZTH-UHFFFAOYSA-N +COMPOUNDCLASS: DMPE +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +746.569432 100 +577.519037 999 +265.252592 50 +247.242027 10 +239.236942 50 +221.226377 10 +170.057671 200 + +NAME: LPC O-18:1 +PRECURSORMZ: 552.36707793 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C26H54NO6P +SMILES: O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCC=CCCCCCCCC)CO +INCHIKEY: LGYDTKYITBAFRQ-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +552.367078 1 +492.345949 999 +403.261885 150 +168.043118 100 +78.959054 130 + +NAME: LPC O-18:1 +PRECURSORMZ: 566.382727995 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C26H54NO6P +SMILES: O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCC=CCCCCCCCC)CO +INCHIKEY: LGYDTKYITBAFRQ-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +566.382728 1 +492.345949 999 +403.261885 150 +168.043118 100 +78.959054 130 + +NAME: LPC O-18:1 +PRECURSORMZ: 568.361992549 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C26H54NO6P +SMILES: O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCC=CCCCCCCCC)CO +INCHIKEY: LGYDTKYITBAFRQ-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPC +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +568.361993 200 +506.361599 100 +447.288099 200 +421.272449 999 + +NAME: LPC O-18:1 +PRECURSORMZ: 508.3761514977 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C26H54NO6P +SMILES: O=P([O-])(OCC[N+](C)(C)C)OCC(OCCCCCCCCC=CCCCCCCCC)CO +INCHIKEY: LGYDTKYITBAFRQ-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +508.376151 500 +184.073321 500 +124.999822 300 +104.10699 999 +86.096426 300 + +NAME: LPE O-18:1 +PRECURSORMZ: 464.3146484663 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H48NO6P +SMILES: O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCCCC +INCHIKEY: CDONWGCJDDHTLP-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +464.314648 999 +403.261885 250 +140.011818 250 +78.959054 600 + +NAME: LPE O-18:1 +PRECURSORMZ: 466.3292013057 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H48NO6P +SMILES: O=P(O)(OCCN)OCC(O)COCCCCCCCCC=CCCCCCCCC +INCHIKEY: CDONWGCJDDHTLP-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +466.329201 200 +423.287002 999 +325.310107 999 + +NAME: LPE P-18:0 +PRECURSORMZ: 464.3146484663 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H48NO6P +SMILES: O=P(O)(OCCN)OCC(O)COC=CCCCCCCCCCCCCCCCC +INCHIKEY: KACDZDULGKPXHT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +464.314648 999 +267.269339 999 +196.038033 500 +140.011818 300 +78.959054 600 + +NAME: LPE P-18:0 +PRECURSORMZ: 466.3292013057 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H48NO6P +SMILES: O=P(O)(OCCN)OCC(O)COC=CCCCCCCCCCCCCCCCC +INCHIKEY: KACDZDULGKPXHT-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +466.329201 200 +312.326091 350 +294.315527 999 + +NAME: LPG O-18:1 +PRECURSORMZ: 495.3092287383 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H49O8P +SMILES: O=P(O)(OCC(O)CO)OCC(O)COCCCCCCCCC=CCCCCCCCC +INCHIKEY: WOQCBNBIWAYDQK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherLPG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +495.309229 700 +267.269339 300 +171.006398 50 +152.995834 999 +78.959054 500 + +NAME: PC O-18:1_16:0;O +PRECURSORMZ: 806.5917 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)CCCCCCCC +INCHIKEY: KKLLFYFKNXKGMX-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +806.591658 300 +746.570529 800 +492.345949 200 +474.335384 200 +271.227868 999 +253.217304 50 +224.069333 100 + +NAME: PC O-16:0_18:1;O +PRECURSORMZ: 806.5917 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: GNSMJLBPVKHBMK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +806.591658 300 +746.570529 800 +466.330299 200 +448.319734 200 +297.243519 999 +279.232954 50 +224.069333 100 + +NAME: PC O-18:1_16:0;O +PRECURSORMZ: 820.6073 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)CCCCCCCC +INCHIKEY: KKLLFYFKNXKGMX-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +820.607308 300 +746.570529 800 +492.345949 200 +474.335384 200 +271.227868 999 +253.217304 50 +224.069333 100 + +NAME: PC O-16:0_18:1;O +PRECURSORMZ: 820.6073 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: GNSMJLBPVKHBMK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +820.607308 300 +746.570529 800 +466.330299 200 +448.319734 200 +297.243519 999 +279.232954 50 +224.069333 100 + +NAME: PC O-18:1_16:0;O +PRECURSORMZ: 822.5866 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)CCCCCCCC +INCHIKEY: KKLLFYFKNXKGMX-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +822.586573 200 +701.51268 999 +431.293185 200 +271.227868 400 +253.217304 100 + +NAME: PC O-16:0_18:1;O +PRECURSORMZ: 822.5866 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C42H84NO8P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: GNSMJLBPVKHBMK-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +822.586573 200 +701.51268 999 +405.277535 200 +297.243519 400 +279.232954 100 + +NAME: PE O-18:1_16:0;O +PRECURSORMZ: 718.5392 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H78NO8P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC(O)CCCCCCCC +INCHIKEY: ANEBTKWELVWHBN-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +718.539229 500 +464.314648 250 +271.227868 999 +253.217304 50 + +NAME: PE O-16:0_18:1;O +PRECURSORMZ: 718.5392 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H78NO8P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: XRTJZEYMQFEBDA-UHFFFAOYSA-N +COMPOUNDCLASS: EtherOxPE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +718.539229 500 +438.298998 250 +297.243519 999 +279.232954 50 + +NAME: PC O-18:1_16:0 +PRECURSORMZ: 790.5967 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H84NO7P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: IQLHTKSHLGLPMG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +790.596744 300 +730.575614 800 +492.345949 200 +474.335384 200 +255.232954 999 +224.069333 100 + +NAME: PC O-16:0_18:1 +PRECURSORMZ: 790.5967 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H84NO7P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: SIEDNCDNGMIKST-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +790.596744 300 +730.575614 800 +466.330299 200 +448.319734 200 +281.248604 999 +224.069333 100 + +NAME: PC O-18:1_16:0 +PRECURSORMZ: 804.6124 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H84NO7P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: IQLHTKSHLGLPMG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +804.612394 300 +730.575614 800 +492.345949 200 +474.335384 200 +255.232954 999 +224.069333 100 + +NAME: PC O-16:0_18:1 +PRECURSORMZ: 804.6124 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H84NO7P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: SIEDNCDNGMIKST-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +804.612394 300 +730.575614 800 +466.330299 200 +448.319734 200 +281.248604 999 +224.069333 100 + +NAME: PC O-18:1_16:0 +PRECURSORMZ: 806.5917 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C42H84NO7P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: IQLHTKSHLGLPMG-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 7 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O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: SIEDNCDNGMIKST-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPC +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +746.605817 200 +563.539773 20 +482.360501 20 +184.073321 999 + +NAME: PE O-18:1_16:0 +PRECURSORMZ: 702.5443 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H78NO7P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: KJDVLWWPMOBWGU-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +702.544314 500 +464.314648 250 +255.232954 999 + +NAME: PE O-16:0_18:1 +PRECURSORMZ: 702.5443 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H78NO7P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: JJGMGPGKWYLISM-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +702.544314 500 +438.298998 250 +281.248604 999 + +NAME: PE O-18:1_16:0 +PRECURSORMZ: 704.5589 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H78NO7P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: KJDVLWWPMOBWGU-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +704.558867 1 +563.539773 999 +239.236942 1 + +NAME: PE O-16:0_18:1 +PRECURSORMZ: 704.5589 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H78NO7P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: JJGMGPGKWYLISM-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +704.558867 1 +563.539773 999 +265.252592 1 + +NAME: PE P-18:0_18:1 +PRECURSORMZ: 730.5745 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C41H80NO7P +SMILES: O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: XVYPOHCSLJZFED-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +730.574517 100 +589.555423 200 +392.292422 500 +339.289371 999 +294.315527 200 + +NAME: PE P-18:0_16:0 +PRECURSORMZ: 704.5589 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H78NO7P +SMILES: O=C(OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: HEASGCOZOMIKFU-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +704.558867 100 +563.539773 200 +392.292422 500 +313.273721 999 +294.315527 200 + +NAME: PG O-18:1_16:0 +PRECURSORMZ: 733.5389 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H79O9P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC +INCHIKEY: HYKWYOORLWSMCU-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +733.538894 999 +283.264254 250 +255.232954 900 +152.995834 50 + +NAME: PG O-16:0_18:1 +PRECURSORMZ: 733.5389 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H79O9P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: VODQFHVPFFGTIS-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +733.538894 999 +281.248604 900 +257.248604 250 +152.995834 50 + +NAME: PI O-18:1_16:0 +PRECURSORMZ: 821.5549 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H83O12P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: LHBBLBJQJFRWTD-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPI +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +821.554938 999 +583.325273 100 +565.314708 100 +403.261885 200 +255.232954 150 +241.011877 200 + +NAME: PI O-16:0_18:1 +PRECURSORMZ: 821.5549 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H83O12P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QXAIBJDDPUXXJM-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPI +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +821.554938 999 +557.309623 100 +539.299058 100 +377.246235 200 +281.248604 150 +241.011877 200 + +NAME: PS O-18:1_16:0 +PRECURSORMZ: 746.5341 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H78NO9P +SMILES: O=C(OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: MXCZRMMJMAGBJF-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +746.534143 100 +659.502115 600 +421.272449 999 +403.261885 200 +255.232954 100 + +NAME: PS O-16:0_18:1 +PRECURSORMZ: 746.5341 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H78NO9P +SMILES: O=C(OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UDEJBAWRBBYBQH-UHFFFAOYSA-N +COMPOUNDCLASS: EtherPS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +746.534143 100 +659.502115 600 +395.256799 999 +377.246235 200 +281.248604 100 + +NAME: GPNAE 18:1 +PRECURSORMZ: 478.2939130223 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H46NO7P +SMILES: O=C(NCCOP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: VBNXVCGZJCGEKO-UHFFFAOYSA-N +COMPOUNDCLASS: GPNAE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +478.293913 999 +404.257134 10 +171.006398 600 +152.995834 500 +78.959054 999 + +NAME: GPNAE 18:1 +PRECURSORMZ: 480.3084658617 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H46NO7P +SMILES: O=C(NCCOP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: VBNXVCGZJCGEKO-UHFFFAOYSA-N +COMPOUNDCLASS: GPNAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +480.308466 1 +308.294791 999 + +NAME: HBMP 14:0_16:0_18:1 +PRECURSORMZ: 957.7165 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C54H103O11P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCC +INCHIKEY: FURLZUKVYWWNQE-UHFFFAOYSA-N +COMPOUNDCLASS: HBMP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +957.716524 999 +729.507594 50 +363.194199 50 +281.248604 300 +255.232954 300 +227.201654 300 + +NAME: HBMP 20:4_16:0_18:1 +PRECURSORMZ: 1033.7478 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C60H107O11P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: IPXYWCLKAJLYKU-UHFFFAOYSA-N +COMPOUNDCLASS: HBMP +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +1033.747824 999 +729.507594 50 +439.225499 50 +303.232954 300 +281.248604 300 +255.232954 300 + +NAME: HBMP 14:0_16:0_18:1 +PRECURSORMZ: 976.7576 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C54H103O11P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCCCCCCCC +INCHIKEY: FURLZUKVYWWNQE-UHFFFAOYSA-N +COMPOUNDCLASS: HBMP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +976.757626 50 +577.519037 999 +339.289371 100 +313.273721 100 +285.242421 100 + +NAME: HBMP 20:4_16:0_18:1 +PRECURSORMZ: 1052.7889 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C60H107O11P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(OC(=O)CCCCCCCCCCCCCCC)CO)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: IPXYWCLKAJLYKU-UHFFFAOYSA-N +COMPOUNDCLASS: HBMP +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +1052.788926 50 +577.519037 999 +361.273721 100 +339.289371 100 +313.273721 100 + +NAME: LPE-N (FA 18:1)18:1 +PRECURSORMZ: 742.5392 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C41H78NO8P +SMILES: O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: UQJFAJZAVYKPEN-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +742.539229 700 +478.293913 100 +460.283348 100 +281.248604 999 +152.995834 50 + +NAME: LPE-N (FA 16:0)18:1 +PRECURSORMZ: 716.5236 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H76NO8P +SMILES: O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)CCCCCCCC=CCCCCCCCC +INCHIKEY: VSRSTHVWSWNJCC-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +716.523579 700 +452.278263 100 +434.267698 100 +281.248604 999 +152.995834 50 + +NAME: LPE-N (FA 18:1)16:0 +PRECURSORMZ: 716.5236 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H76NO8P +SMILES: O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: BKIBJAFJUCACAY-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +716.523579 700 +478.293913 100 +460.283348 100 +255.232954 999 +152.995834 50 + +NAME: LPE-N (FA 16:0)16:0 +PRECURSORMZ: 690.5079 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C37H74NO8P +SMILES: O=C(OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: VXNFVSFEDKCAHO-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +690.507929 700 +452.278263 100 +434.267698 100 +255.232954 999 +152.995834 50 + +NAME: LPS-N (FA 18:1)18:1 +PRECURSORMZ: 786.5291 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H78NO10P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: SFBGTRKYYBEEDN-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +786.529058 700 +435.251714 999 +152.995834 700 + +NAME: LPS-N (FA 16:0)18:1 +PRECURSORMZ: 760.5134 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H76NO10P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JQFLZDWSXDFTAS-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +760.513408 700 +435.251714 999 +152.995834 700 + +NAME: LPS-N (FA 18:1)16:0 +PRECURSORMZ: 760.5134 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H76NO10P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: FRNBSAHJPVILJU-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +760.513408 700 +409.236064 999 +152.995834 700 + +NAME: LPS-N (FA 16:0)16:0 +PRECURSORMZ: 734.4978 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H74NO10P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: JVRMNRVOTHHXAV-UHFFFAOYSA-N +COMPOUNDCLASS: LNAPS +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +734.497758 700 +409.236064 999 +152.995834 700 + +NAME: LPA 18:1 +PRECURSORMZ: 435.2517138623 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H41O7P +SMILES: O=C(OCC(O)COP(=O)(O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: WRGQSWVCFNIUNZ-UHFFFAOYSA-N +COMPOUNDCLASS: LPA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +435.251714 400 +152.995834 999 +78.959054 50 + +NAME: LPC 18:1/0:0 +PRECURSORMZ: 522.3554160537 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPCSN1 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +522.355416 400 +504.344851 150 +184.073321 999 +104.10699 300 + +NAME: LPC_d5 18:1 +PRECURSORMZ: 571.3777 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C26H47D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: YAMUFBLWGFFICM-XZBYATMBSA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +571.377726 10 +511.356597 400 +281.248604 999 +224.069333 100 + +NAME: LPC_d5 16:0 +PRECURSORMZ: 545.3621 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C24H45D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: ASWBNKHCZGQVJV-DCMLGZEASA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +545.362076 10 +485.340947 400 +255.232954 999 +224.069333 100 + +NAME: LPC_d5 18:1 +PRECURSORMZ: 585.3934 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C26H47D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: YAMUFBLWGFFICM-XZBYATMBSA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +585.393376 10 +511.356597 400 +281.248604 999 +224.069333 100 + +NAME: LPC_d5 16:0 +PRECURSORMZ: 559.3777 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C24H45D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: ASWBNKHCZGQVJV-DCMLGZEASA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +559.377726 10 +485.340947 400 +255.232954 999 +224.069333 100 + +NAME: LPC_d5 18:1 +PRECURSORMZ: 587.3726 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C26H47D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: YAMUFBLWGFFICM-XZBYATMBSA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +587.372641 200 +525.372247 100 +466.298748 200 +456.278012 300 +440.283098 999 +281.248604 50 + +NAME: LPC_d5 16:0 +PRECURSORMZ: 561.357 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C24H45D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: ASWBNKHCZGQVJV-DCMLGZEASA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +561.356991 200 +499.356597 100 +440.283098 200 +430.262362 300 +414.267448 999 +255.232954 50 + +NAME: LPC_d5 18:1 +PRECURSORMZ: 527.3868 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C26H47D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: YAMUFBLWGFFICM-XZBYATMBSA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +527.3868 400 +509.376235 150 +184.073321 999 + +NAME: LPC_d5 16:0 +PRECURSORMZ: 501.3711 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H45D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: ASWBNKHCZGQVJV-DCMLGZEASA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +501.37115 400 +483.360585 150 +184.073321 999 + +NAME: LPC_d5 18:1 +PRECURSORMZ: 549.3687 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C26H47D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: YAMUFBLWGFFICM-XZBYATMBSA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +549.368744 200 +490.295245 999 +344.320755 100 +104.10699 200 +86.096426 100 + +NAME: LPC_d5 16:0 +PRECURSORMZ: 523.3531 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C24H45D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: ASWBNKHCZGQVJV-DCMLGZEASA-N +COMPOUNDCLASS: LPC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +523.353094 200 +464.279595 999 +318.305105 100 +104.10699 200 +86.096426 100 + +NAME: LPC 18:1 +PRECURSORMZ: 566.346342486 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPC +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +566.346342 10 +506.325213 400 +281.248604 999 +224.069333 100 + +NAME: LPC 18:1 +PRECURSORMZ: 580.361992551 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPC +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +580.361993 10 +506.325213 400 +281.248604 999 +224.069333 100 + +NAME: LPC 18:1 +PRECURSORMZ: 582.341257105 +PRECURSORTYPE: [M+HCO3]- +IONMODE: Negative +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +582.341257 200 +520.340863 100 +461.267364 200 +451.246628 300 +435.251714 999 +281.248604 50 + +NAME: LPC 18:1 +PRECURSORMZ: 522.3554160537 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPC +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +522.355416 400 +504.344851 150 +184.073321 999 + +NAME: LPC 18:1 +PRECURSORMZ: 544.337360334 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C26H52NO7P +SMILES: O=C(OCC(O)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: YAMUFBLWGFFICM-UHFFFAOYSA-N +COMPOUNDCLASS: LPC +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +544.33736 200 +485.263861 999 +339.289371 100 +104.10699 200 +86.096426 100 + +NAME: LPE_d5 18:1 +PRECURSORMZ: 483.3253 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H41D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: PYVRVRFVLRNJLY-OAUQKNLPSA-N +COMPOUNDCLASS: LPE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +483.325297 200 +281.248604 999 +219.079981 100 +201.069416 100 +196.038033 100 +78.959054 50 + +NAME: LPE_d5 16:0 +PRECURSORMZ: 457.3096 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H39D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: YVYMBNSKXOXSKW-UITAJUKKSA-N +COMPOUNDCLASS: LPE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +457.309647 200 +255.232954 999 +219.079981 100 +201.069416 100 +196.038033 100 +78.959054 50 + +NAME: LPE_d5 18:1 +PRECURSORMZ: 485.3398 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H41D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: PYVRVRFVLRNJLY-OAUQKNLPSA-N +COMPOUNDCLASS: LPE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +485.33985 10 +344.320755 999 + +NAME: LPE_d5 16:0 +PRECURSORMZ: 459.3242 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H39D5NO7P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: YVYMBNSKXOXSKW-UITAJUKKSA-N +COMPOUNDCLASS: LPE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +459.3242 10 +318.305105 999 + +NAME: LPE 18:1 +PRECURSORMZ: 478.2939130223 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H46NO7P +SMILES: O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: PYVRVRFVLRNJLY-UHFFFAOYSA-N +COMPOUNDCLASS: LPE +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +478.293913 200 +281.248604 999 +214.048597 100 +196.038033 100 +196.038033 100 +78.959054 50 + +NAME: LPE 18:1 +PRECURSORMZ: 480.3084658617 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H46NO7P +SMILES: O=C(OCC(O)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: PYVRVRFVLRNJLY-UHFFFAOYSA-N +COMPOUNDCLASS: LPE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +480.308466 10 +339.289371 999 + +NAME: LPG_d5 18:1 +PRECURSORMZ: 514.3199 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H42D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])[2H] +INCHIKEY: FQQQKGAFQIIGLQ-GOIQROCCSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +514.319877 300 +281.248604 999 +250.074561 100 +232.063997 100 +152.995834 150 + +NAME: LPG_d5 16:0 +PRECURSORMZ: 488.3042 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C22H40D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])[2H] +INCHIKEY: BVJSKAUUFXBDOB-CUBURGSSSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +488.304227 300 +255.232954 999 +250.074561 100 +232.063997 100 +152.995834 150 + +NAME: LPG_d5 18:1 +PRECURSORMZ: 516.3344 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H42D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])[2H] +INCHIKEY: FQQQKGAFQIIGLQ-GOIQROCCSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +516.33443 5 +498.323865 5 +480.3133 20 +344.320755 999 + +NAME: LPG_d5 16:0 +PRECURSORMZ: 490.3188 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H40D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])[2H] +INCHIKEY: BVJSKAUUFXBDOB-CUBURGSSSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +490.31878 5 +472.308215 5 +454.29765 20 +318.305105 999 + +NAME: LPG_d5 18:1 +PRECURSORMZ: 533.361 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H42D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])[2H] +INCHIKEY: FQQQKGAFQIIGLQ-GOIQROCCSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +533.360979 5 +516.33443 5 +498.323865 5 +480.3133 20 +344.320755 999 + +NAME: LPG_d5 16:0 +PRECURSORMZ: 507.3453 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C22H40D5O9P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(O)([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])[2H] +INCHIKEY: BVJSKAUUFXBDOB-CUBURGSSSA-N +COMPOUNDCLASS: LPG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +507.345329 5 +490.31878 5 +472.308215 5 +454.29765 20 +318.305105 999 + +NAME: LPG 18:1 +PRECURSORMZ: 509.2884932943 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H47O9P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: FQQQKGAFQIIGLQ-UHFFFAOYSA-N +COMPOUNDCLASS: LPG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +509.288493 300 +281.248604 999 +245.043178 100 +227.032613 100 +152.995834 150 + +NAME: LPG 18:1 +PRECURSORMZ: 511.3030461337 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H47O9P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: FQQQKGAFQIIGLQ-UHFFFAOYSA-N +COMPOUNDCLASS: LPG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +511.303046 5 +493.292481 5 +475.281917 20 +339.289371 999 + +NAME: LPG 18:1 +PRECURSORMZ: 528.329595267 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H47O9P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: FQQQKGAFQIIGLQ-UHFFFAOYSA-N +COMPOUNDCLASS: LPG +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +528.329595 5 +511.303046 5 +493.292481 5 +475.281917 20 +339.289371 999 + +NAME: LPI_d5 18:1 +PRECURSORMZ: 602.3359 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H46D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UGDOFRYHDCDVHD-FNKKQMTJSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +602.335921 999 +320.080041 450 +281.248604 999 +241.011878 300 +152.995834 500 +78.959054 50 + +NAME: LPI_d5 16:0 +PRECURSORMZ: 576.3203 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C25H44D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UOXRPRZMAROFPH-XBHHEOLKSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +576.320271 999 +320.080041 450 +255.232954 999 +241.011878 300 +152.995834 500 +78.959054 50 + +NAME: LPI_d5 18:1 +PRECURSORMZ: 604.3505 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H46D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UGDOFRYHDCDVHD-FNKKQMTJSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +604.350474 5 +586.339909 5 +424.287086 100 +344.320755 999 + +NAME: LPI_d5 16:0 +PRECURSORMZ: 578.3348 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C25H44D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UOXRPRZMAROFPH-XBHHEOLKSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +578.334824 5 +560.324259 5 +398.271436 100 +318.305105 999 + +NAME: LPI_d5 18:1 +PRECURSORMZ: 621.377 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H46D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UGDOFRYHDCDVHD-FNKKQMTJSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +621.377023 5 +604.350474 5 +586.339909 5 +424.287086 100 +344.320755 999 + +NAME: LPI_d5 16:0 +PRECURSORMZ: 595.3614 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C25H44D5O12P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: UOXRPRZMAROFPH-XBHHEOLKSA-N +COMPOUNDCLASS: LPI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +595.361373 5 +578.334824 5 +560.324259 5 +398.271436 100 +318.305105 999 + +NAME: LPI 18:1 +PRECURSORMZ: 597.3045372823 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H51O12P +SMILES: O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UGDOFRYHDCDVHD-UHFFFAOYSA-N +COMPOUNDCLASS: LPI +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +597.304537 999 +315.048657 450 +281.248604 999 +241.011878 300 +152.995834 500 +78.959054 50 + +NAME: LPI 18:1 +PRECURSORMZ: 599.3190901217 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H51O12P +SMILES: O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UGDOFRYHDCDVHD-UHFFFAOYSA-N +COMPOUNDCLASS: LPI +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +599.31909 5 +581.308525 5 +419.255702 100 +339.289371 999 + +NAME: LPI 18:1 +PRECURSORMZ: 616.345639255 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H51O12P +SMILES: O=C(OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UGDOFRYHDCDVHD-UHFFFAOYSA-N +COMPOUNDCLASS: LPI +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +616.345639 5 +599.31909 5 +581.308525 5 +419.255702 100 +339.289371 999 + +NAME: LPS_d5 18:1 +PRECURSORMZ: 527.3151 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H41D5NO9P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(O)([2H])C([2H])([2H])OC(CCCCCCC/C=C\CCCCCCCC)=O)C(O)=O +INCHIKEY: JZWNYZVVZXZRRH-XACXNDHXSA-N 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+SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(O)([2H])C([2H])([2H])OC(CCCCCCCCCCCCCCC)=O)C(O)=O +INCHIKEY: XIVOBOJQPNEUSC-UOMOFSHISA-N +COMPOUNDCLASS: LPS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +503.314029 5 +485.303464 10 +398.271436 150 +318.305105 999 + +NAME: LPS 18:1 +PRECURSORMZ: 522.2837422623 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H46NO9P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JZWNYZVVZXZRRH-UHFFFAOYSA-N +COMPOUNDCLASS: LPS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +522.283742 10 +435.251714 500 +281.248604 200 +152.995834 999 +78.959054 500 + +NAME: LPS 18:1 +PRECURSORMZ: 524.2982951017 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H46NO9P +SMILES: O=C(OCC(O)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: JZWNYZVVZXZRRH-UHFFFAOYSA-N +COMPOUNDCLASS: LPS +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +524.298295 5 +506.28773 10 +419.255702 150 +339.289371 999 + +NAME: MMPE 16:0_18:1 +PRECURSORMZ: 730.5392286663 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H78NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC)CCCCCCCCCCCCCCC +INCHIKEY: YAOJJIUXLIFZQN-UHFFFAOYSA-N +COMPOUNDCLASS: MMPE +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +730.539229 150 +492.309563 10 +474.298998 10 +466.293913 10 +448.283348 10 +281.248604 999 +255.232954 999 +210.053683 10 +154.027468 10 + +NAME: MMPE 16:0_18:1 +PRECURSORMZ: 732.5537815057 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H78NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC)CCCCCCCCCCCCCCC +INCHIKEY: YAOJJIUXLIFZQN-UHFFFAOYSA-N +COMPOUNDCLASS: MMPE +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +732.553782 10 +577.519037 999 +265.252592 50 +247.242027 10 +239.236942 50 +221.226377 10 + +NAME: PC 18:1_16:0;O +PRECURSORMZ: 820.5709 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H82NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: WSQULXZKIDHPHK-UHFFFAOYSA-N +COMPOUNDCLASS: OxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +820.570923 200 +760.549793 999 +281.248604 600 +271.227868 100 +253.217304 100 +224.069333 100 + +NAME: PC 16:0_18:1;O +PRECURSORMZ: 820.5709 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H82NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: NLMRARSMSJYJFD-UHFFFAOYSA-N +COMPOUNDCLASS: OxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +820.570923 200 +760.549793 999 +297.243519 100 +279.232954 100 +255.232954 600 +224.069333 100 + +NAME: PC 18:1_16:0;O +PRECURSORMZ: 834.5866 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H82NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: WSQULXZKIDHPHK-UHFFFAOYSA-N +COMPOUNDCLASS: OxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +834.586573 200 +760.549793 999 +281.248604 600 +271.227868 100 +253.217304 100 +224.069333 100 + +NAME: PC 16:0_18:1;O +PRECURSORMZ: 834.5866 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H82NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: NLMRARSMSJYJFD-UHFFFAOYSA-N +COMPOUNDCLASS: OxPC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +834.586573 200 +760.549793 999 +297.243519 100 +279.232954 100 +255.232954 600 +224.069333 100 + +NAME: PE 18:1_16:0;O +PRECURSORMZ: 732.5185 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H76NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: FFCIAZHUTFUEJL-UHFFFAOYSA-N +COMPOUNDCLASS: OxPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +732.518493 700 +281.248604 999 +271.227868 100 +253.217304 100 +196.038033 100 + +NAME: PE 16:0_18:1;O +PRECURSORMZ: 732.5185 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H76NO9P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: NACKLRYIWGUPOP-UHFFFAOYSA-N +COMPOUNDCLASS: OxPE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +732.518493 700 +297.243519 100 +279.232954 100 +255.232954 999 +196.038033 100 + +NAME: PG 18:1_16:0;O +PRECURSORMZ: 763.5131 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H77O11P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: GYYBBHLVKSOYOR-UHFFFAOYSA-N +COMPOUNDCLASS: OxPG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +763.513073 500 +281.248604 999 +271.227868 100 +253.217304 100 + +NAME: PG 16:0_18:1;O +PRECURSORMZ: 763.5131 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H77O11P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC +INCHIKEY: VSMQAQBJDUKBCI-UHFFFAOYSA-N +COMPOUNDCLASS: OxPG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +763.513073 500 +297.243519 100 +279.232954 100 +255.232954 999 + +NAME: PI 18:1_16:0;O +PRECURSORMZ: 851.5291 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H81O14P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: CFTXMXNYSKMBRZ-UHFFFAOYSA-N +COMPOUNDCLASS: OxPI +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +851.529117 999 +297.038092 200 +281.248604 200 +271.227868 200 +253.217304 50 +241.011877 200 + +NAME: PI 16:0_18:1;O +PRECURSORMZ: 851.5291 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H81O14P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: MVBPABXXVYHHAY-UHFFFAOYSA-N +COMPOUNDCLASS: OxPI +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +851.529117 999 +297.243519 200 +297.038092 200 +279.232954 50 +255.232954 200 +241.011877 200 + +NAME: PS 18:1_16:0;O +PRECURSORMZ: 776.5083 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H76NO11P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: IDADPLRMTCXTHE-UHFFFAOYSA-N +COMPOUNDCLASS: OxPS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +776.508322 500 +689.476294 600 +281.248604 999 +271.227868 100 +253.217304 100 + +NAME: PS 16:0_18:1;O +PRECURSORMZ: 776.5083 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H76NO11P +SMILES: O=C(OCC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: KDKYBQGEUDLAQQ-UHFFFAOYSA-N +COMPOUNDCLASS: OxPS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +776.508322 500 +689.476294 600 +297.243519 100 +279.232954 100 +255.232954 999 + +NAME: PA 16:0_18:1 +PRECURSORMZ: 673.4813794423 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C37H71O8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O)CCCCCCCCCCCCCCC +INCHIKEY: OPVZUEPSMJNLOM-UHFFFAOYSA-N +COMPOUNDCLASS: PA +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +673.481379 400 +435.251714 100 +417.241149 100 +409.236064 100 +391.225499 100 +281.248604 999 +255.232954 999 +152.995834 300 + +NAME: PC_d5 16:0_18:1 +PRECURSORMZ: 809.6074 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H77D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: WTJKGGKOPKCXLL-DUEIFOHJSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +809.607392 200 +749.586262 999 +511.356597 50 +493.346032 50 +485.340947 50 +467.330382 50 +281.248604 600 +255.232954 600 +224.069333 100 + +NAME: PC_d5 16:0_18:1 +PRECURSORMZ: 823.623 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H77D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: WTJKGGKOPKCXLL-DUEIFOHJSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +823.623042 200 +749.586262 999 +511.356597 50 +493.346032 50 +485.340947 50 +467.330382 50 +281.248604 600 +255.232954 600 +224.069333 100 + +NAME: PC_d5 16:0_18:1 +PRECURSORMZ: 765.6165 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C42H77D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: WTJKGGKOPKCXLL-DUEIFOHJSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +765.616465 300 +527.3868 50 +509.376235 50 +501.37115 50 +483.360585 50 +184.073321 999 + +NAME: PC_d5 36:2 +PRECURSORMZ: 813.6141 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H79D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: SNKAWJBJQDLSFF-FJLKORBGSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +813.61406 999 +754.54056 500 +630.548015 600 +608.566071 400 +146.981766 400 +86.096426 100 + +NAME: PC_d5 34:1 +PRECURSORMZ: 787.5984 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C42H77D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: WTJKGGKOPKCXLL-DUEIFOHJSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +787.59841 999 +728.52491 500 +604.532365 600 +582.550421 400 +146.981766 400 +86.096426 100 + +NAME: PC_d5 32:0 +PRECURSORMZ: 761.5828 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H75D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])([2H])OP([O-])(=O)OCC[N+](C)(C)C +INCHIKEY: KILNVBDSWZSGLL-QQRLDLFKSA-N +COMPOUNDCLASS: PC_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +761.58276 999 +702.50926 500 +578.516715 600 +556.534771 400 +146.981766 400 +86.096426 100 + +NAME: PC 16:0_18:1 +PRECURSORMZ: 804.576008066 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C42H82NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: WTJKGGKOPKCXLL-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +804.576008 200 +744.554879 999 +506.325213 50 +488.314648 50 +480.309563 50 +462.298998 50 +281.248604 600 +255.232954 600 +224.069333 100 + +NAME: PC 16:0_18:1 +PRECURSORMZ: 818.591658131 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C42H82NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: WTJKGGKOPKCXLL-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +818.591658 200 +744.554879 999 +506.325213 50 +488.314648 50 +480.309563 50 +462.298998 50 +281.248604 600 +255.232954 600 +224.069333 100 + +NAME: PC 16:0_18:1 +PRECURSORMZ: 760.5850816337 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C42H82NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: WTJKGGKOPKCXLL-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +760.585082 300 +522.355416 50 +504.344851 50 +496.339766 50 +478.329201 50 +184.073321 999 + +NAME: PC 36:2 +PRECURSORMZ: 808.582675978 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H84NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: SNKAWJBJQDLSFF-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +808.582676 999 +749.509177 500 +625.516631 600 +603.534687 400 +146.981766 400 +86.096426 100 + +NAME: PC 34:1 +PRECURSORMZ: 782.567025914 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C42H82NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: WTJKGGKOPKCXLL-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +782.567026 999 +723.493527 500 +599.500981 600 +577.519037 400 +146.981766 400 +86.096426 100 + +NAME: PC 32:0 +PRECURSORMZ: 756.55137585 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H80NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CCCCCCCCCCCCCCC +INCHIKEY: KILNVBDSWZSGLL-UHFFFAOYSA-N +COMPOUNDCLASS: PC +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +756.551376 999 +697.477877 500 +573.485331 600 +551.503387 400 +146.981766 400 +86.096426 100 + +NAME: PEtOH 16:0_18:1 +PRECURSORMZ: 701.5126795703 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H75O8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC)CCCCCCCCCCCCCCC +INCHIKEY: JCABVIFDXFFRMT-UHFFFAOYSA-N +COMPOUNDCLASS: PEtOH +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +701.51268 150 +463.283014 50 +437.267364 50 +281.248604 999 +255.232954 999 +181.027134 10 +125.000919 10 + +NAME: PEtOH 16:0_18:1 +PRECURSORMZ: 720.553781543 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C39H75O8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC)CCCCCCCCCCCCCCC +INCHIKEY: JCABVIFDXFFRMT-UHFFFAOYSA-N +COMPOUNDCLASS: PEtOH +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +720.553782 1 +577.519037 999 +447.287002 30 +421.271352 30 +339.289371 60 +313.273721 60 +265.252592 120 +239.236942 120 +183.041687 60 +127.015472 10 + +NAME: PE_d5 16:0_18:1 +PRECURSORMZ: 721.555 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H71D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: FHQVHHIBKUMWTI-CXPLJYCVSA-N +COMPOUNDCLASS: PE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +721.554962 700 +483.325297 50 +465.314732 50 +457.309647 50 +439.299082 50 +281.248604 999 +255.232954 999 +196.038033 100 + +NAME: PE_d5 16:0_18:1 +PRECURSORMZ: 723.5695 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H71D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: FHQVHHIBKUMWTI-CXPLJYCVSA-N +COMPOUNDCLASS: PE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +723.569515 50 +582.550421 999 +265.252592 50 +239.236942 50 + +NAME: PE_d5 36:2 +PRECURSORMZ: 771.5671 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H73D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: MWRBNPKJOOWZPW-XUVGRTLJSA-N +COMPOUNDCLASS: PE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +771.56711 70 +728.52491 400 +630.548015 500 +608.566071 999 +164.008315 300 + +NAME: PE_d5 34:1 +PRECURSORMZ: 745.5515 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H71D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: FHQVHHIBKUMWTI-CXPLJYCVSA-N +COMPOUNDCLASS: PE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +745.551459 70 +702.50926 400 +604.532365 500 +582.550421 999 +164.008315 300 + +NAME: PE_d5 32:0 +PRECURSORMZ: 719.5358 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C37H69D5NO8P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OCCN +INCHIKEY: SLKDGVPOSSLUAI-WJZUKHFDSA-N +COMPOUNDCLASS: PE_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +719.535809 70 +676.49361 400 +578.516715 500 +556.534771 999 +164.008315 300 + +NAME: PE 16:0_18:1 +PRECURSORMZ: 716.5235786023 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C39H76NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: FHQVHHIBKUMWTI-UHFFFAOYSA-N +COMPOUNDCLASS: PE +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +716.523579 700 +478.293913 50 +460.283348 50 +452.278263 50 +434.267698 50 +281.248604 999 +255.232954 999 +196.038033 100 + +NAME: PE 16:0_18:1 +PRECURSORMZ: 718.5381314417 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H76NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: FHQVHHIBKUMWTI-UHFFFAOYSA-N +COMPOUNDCLASS: PE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +718.538131 50 +577.519037 999 +265.252592 50 +239.236942 50 + +NAME: PE 36:2 +PRECURSORMZ: 766.535725786 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H78NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: MWRBNPKJOOWZPW-UHFFFAOYSA-N +COMPOUNDCLASS: PE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +766.535726 70 +723.493527 400 +625.516631 500 +603.534687 999 +164.008315 300 + +NAME: PE 34:1 +PRECURSORMZ: 740.520075722 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H76NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: FHQVHHIBKUMWTI-UHFFFAOYSA-N +COMPOUNDCLASS: PE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +740.520076 70 +697.477877 400 +599.500981 500 +577.519037 999 +164.008315 300 + +NAME: PE 32:0 +PRECURSORMZ: 714.504425658 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C37H74NO8P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)CCCCCCCCCCCCCCC +INCHIKEY: SLKDGVPOSSLUAI-UHFFFAOYSA-N +COMPOUNDCLASS: PE +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +714.504426 70 +671.462226 400 +573.485331 500 +551.503387 999 +164.008315 300 + +NAME: PG_d5 16:0_18:1 +PRECURSORMZ: 752.5495 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H72D5O10P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])[2H] +INCHIKEY: PAZGBAOHGQRCBP-XKLVMDMZSA-N +COMPOUNDCLASS: PG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +752.549543 500 +514.319877 100 +496.309312 100 +488.304227 100 +470.293662 100 +281.248604 999 +255.232954 999 +152.995834 10 + +NAME: PG_d5 16:0_18:1 +PRECURSORMZ: 771.5906 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C40H72D5O10P +SMILES: C(O)(CO)COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])[2H] +INCHIKEY: PAZGBAOHGQRCBP-XKLVMDMZSA-N +COMPOUNDCLASS: PG_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +771.590645 50 +582.550421 999 +344.320755 50 +318.305105 50 + +NAME: PG 16:0_18:1 +PRECURSORMZ: 747.5181588743 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H77O10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC +INCHIKEY: PAZGBAOHGQRCBP-UHFFFAOYSA-N +COMPOUNDCLASS: PG +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +747.518159 500 +509.288493 100 +491.277929 100 +483.272843 100 +465.262279 100 +281.248604 999 +255.232954 999 +152.995834 10 + +NAME: PG 16:0_18:1 +PRECURSORMZ: 766.559260847 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C40H77O10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO)CCCCCCCCCCCCCCC +INCHIKEY: PAZGBAOHGQRCBP-UHFFFAOYSA-N +COMPOUNDCLASS: PG +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +766.559261 50 +577.519037 999 +339.289371 50 +313.273721 50 + +NAME: PI_d5 16:0_18:1 +PRECURSORMZ: 840.5656 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H76D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: PDLAMJKMOKWLAJ-BWCYHSMVSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +840.565587 999 +602.335921 100 +584.325356 100 +576.320271 100 +558.309706 100 +297.038092 200 +281.248604 200 +255.232954 200 +241.011878 200 + +NAME: PI_d5 36:2 +PRECURSORMZ: 890.5777 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H78D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: LALGUHSIWLNTNW-XZPPQYRVSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +890.577734 800 +630.548015 100 +608.566071 300 +283.018939 999 + +NAME: PI_d5 34:1 +PRECURSORMZ: 864.5621 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H76D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: PDLAMJKMOKWLAJ-BWCYHSMVSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +864.562084 800 +604.532365 100 +582.550421 300 +283.018939 999 + +NAME: PI_d5 32:0 +PRECURSORMZ: 838.5464 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H74D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: IBUKXRINTKQBRQ-YYRBTATQSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +838.546434 800 +578.516715 100 +556.534771 300 +283.018939 999 + +NAME: PI_d5 36:2 +PRECURSORMZ: 885.6223 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C45H78D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: LALGUHSIWLNTNW-XZPPQYRVSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +885.622339 50 +608.566071 999 + +NAME: PI_d5 34:1 +PRECURSORMZ: 859.6067 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H76D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: PDLAMJKMOKWLAJ-BWCYHSMVSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +859.606689 50 +582.550421 999 + +NAME: PI_d5 32:0 +PRECURSORMZ: 833.591 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C41H74D5O13P +SMILES: C([2H])([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])(OC(CCCCCCCCCCCCCCC)=O)C([2H])([2H])OP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O +INCHIKEY: IBUKXRINTKQBRQ-YYRBTATQSA-N +COMPOUNDCLASS: PI_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +833.591039 50 +556.534771 999 + +NAME: PI 16:0_18:1 +PRECURSORMZ: 835.5342028623 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C43H81O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: PDLAMJKMOKWLAJ-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +835.534203 999 +597.304537 100 +579.293973 100 +571.288887 100 +553.278323 100 +297.038092 200 +281.248604 200 +255.232954 200 +241.011878 200 + +NAME: PI 36:2 +PRECURSORMZ: 885.546350046 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H83O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: LALGUHSIWLNTNW-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +885.54635 800 +625.516631 100 +603.534687 300 +283.018939 999 + +NAME: PI 34:1 +PRECURSORMZ: 859.530699982 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C43H81O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: PDLAMJKMOKWLAJ-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +859.5307 800 +599.500981 100 +577.519037 300 +283.018939 999 + +NAME: PI 32:0 +PRECURSORMZ: 833.515049918 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C41H79O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: IBUKXRINTKQBRQ-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +833.51505 800 +573.485331 100 +551.503387 300 +283.018939 999 + +NAME: PI 36:2 +PRECURSORMZ: 880.590954899 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C45H83O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: LALGUHSIWLNTNW-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +880.590955 50 +603.534687 999 + +NAME: PI 34:1 +PRECURSORMZ: 854.575304835 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C43H81O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: PDLAMJKMOKWLAJ-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +854.575305 50 +577.519037 999 + +NAME: PI 32:0 +PRECURSORMZ: 828.559654771 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C41H79O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: IBUKXRINTKQBRQ-UHFFFAOYSA-N +COMPOUNDCLASS: PI +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +828.559655 50 +551.503387 999 + +NAME: PMeOH 16:0_18:1 +PRECURSORMZ: 687.4970295063 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H73O8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC)CCCCCCCCCCCCCCC +INCHIKEY: VAARQXKGNHCRDF-UHFFFAOYSA-N +COMPOUNDCLASS: PMeOH +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +687.49703 150 +449.267364 50 +423.251714 50 +281.248604 999 +255.232954 999 +167.011484 10 +110.985269 10 + +NAME: PMeOH 16:0_18:1 +PRECURSORMZ: 706.538131479 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C38H73O8P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC)CCCCCCCCCCCCCCC +INCHIKEY: VAARQXKGNHCRDF-UHFFFAOYSA-N +COMPOUNDCLASS: PMeOH +RETENTIONTIME: +COMMENT: +Num Peaks: 10 +706.538131 1 +577.519037 999 +433.271352 30 +407.255702 30 +339.289371 60 +313.273721 60 +265.252592 120 +239.236942 120 +169.026036 60 +112.999822 10 + +NAME: PS_d5 16:0_18:1 +PRECURSORMZ: 765.5448 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H71D5NO10P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C([2H])([2H])OC(CCCCCCCCCCCCCCC)=O)C(O)=O +INCHIKEY: OIWCYIUQAVBPGV-HUDQNGPDSA-N +COMPOUNDCLASS: PS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +765.544792 500 +678.512763 600 +440.283098 200 +422.272533 200 +414.267448 200 +396.256883 200 +281.248604 999 +255.232954 999 + +NAME: PS_d5 16:0_18:1 +PRECURSORMZ: 767.5593 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H71D5NO10P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C([2H])([2H])OC(CCCCCCCCCCCCCCC)=O)C(O)=O +INCHIKEY: OIWCYIUQAVBPGV-HUDQNGPDSA-N +COMPOUNDCLASS: PS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +767.559344 200 +582.550421 999 +529.329679 10 +511.319114 10 +503.314029 10 +485.303464 10 + +NAME: PS_d5 36:2 +PRECURSORMZ: 815.5569 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C42H73D5NO10P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C([2H])([2H])OC(CCCCCCC/C=C\CCCCCCCC)=O)C(O)=O +INCHIKEY: WTBFLCSPLLEDEM-FMAZSBNNSA-N +COMPOUNDCLASS: PS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +815.556939 800 +728.52491 300 +630.548015 700 +608.566071 300 +207.998144 999 + +NAME: PS_d5 34:1 +PRECURSORMZ: 789.5413 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H71D5NO10P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCC/C=C\CCCCCCCC)=O)([2H])C([2H])([2H])OC(CCCCCCCCCCCCCCC)=O)C(O)=O +INCHIKEY: OIWCYIUQAVBPGV-HUDQNGPDSA-N +COMPOUNDCLASS: PS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +789.541289 800 +702.50926 300 +604.532365 700 +582.550421 300 +207.998144 999 + +NAME: PS_d5 32:0 +PRECURSORMZ: 763.5256 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H69D5NO10P +SMILES: C(N)(COP(O)(=O)OC([2H])([2H])C(OC(CCCCCCCCCCCCCCC)=O)([2H])C([2H])([2H])OC(CCCCCCCCCCCCCCC)=O)C(O)=O +INCHIKEY: KLFKZIQAIPDJCW-STYPZNNHSA-N +COMPOUNDCLASS: PS_d5 +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +763.525639 800 +676.49361 300 +578.516715 700 +556.534771 300 +207.998144 999 + +NAME: PS 16:0_18:1 +PRECURSORMZ: 760.5134078423 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C40H76NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: OIWCYIUQAVBPGV-UHFFFAOYSA-N +COMPOUNDCLASS: PS +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +760.513408 500 +673.481379 600 +435.251714 200 +417.241149 200 +409.236064 200 +391.225499 200 +281.248604 999 +255.232954 999 + +NAME: PS 16:0_18:1 +PRECURSORMZ: 762.5279606817 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H76NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: OIWCYIUQAVBPGV-UHFFFAOYSA-N +COMPOUNDCLASS: PS +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +762.527961 200 +577.519037 999 +524.298295 10 +506.28773 10 +498.282645 10 +480.27208 10 + +NAME: PS 36:2 +PRECURSORMZ: 810.525555026 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C42H78NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: WTBFLCSPLLEDEM-UHFFFAOYSA-N +COMPOUNDCLASS: PS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +810.525555 800 +723.493527 300 +625.516631 700 +603.534687 300 +207.998144 999 + +NAME: PS 34:1 +PRECURSORMZ: 784.509904962 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C40H76NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: OIWCYIUQAVBPGV-UHFFFAOYSA-N +COMPOUNDCLASS: PS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +784.509905 800 +697.477877 300 +599.500981 700 +577.519037 300 +207.998144 999 + +NAME: PS 32:0 +PRECURSORMZ: 758.494254898 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H74NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: KLFKZIQAIPDJCW-UHFFFAOYSA-N +COMPOUNDCLASS: PS +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +758.494255 800 +671.462226 300 +573.485331 700 +551.503387 300 +207.998144 999 + +NAME: PT 16:0_18:1 +PRECURSORMZ: 774.5290579063 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C41H78NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC(C)C(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: JUPDENQVFJYYOC-UHFFFAOYSA-N +COMPOUNDCLASS: PT +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +774.529058 999 +673.481379 50 +435.251714 100 +417.241149 100 +409.236064 100 +391.225499 100 +281.248604 100 +255.232954 100 +152.995834 50 + +NAME: PT 16:0_18:1 +PRECURSORMZ: 776.5436107457 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C41H78NO10P +SMILES: O=C(OCC(OC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC(C)C(N)C(=O)O)CCCCCCCCCCCCCCC +INCHIKEY: JUPDENQVFJYYOC-UHFFFAOYSA-N +COMPOUNDCLASS: PT +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +776.543611 200 +577.519037 999 +538.313945 10 +520.30338 10 +512.298295 10 +494.28773 10 +339.289371 100 +313.273721 100 +102.054955 100 + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Others.msp b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Others.msp new file mode 100644 index 000000000..566b958c4 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_Others.msp @@ -0,0 +1,2259 @@ +NAME: AAHFA 20:4/16:0;O +PRECURSORMZ: 557.4575 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H62O4 +SMILES: O=C(OC(C(=O)O)CCCCCCCCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: CTYKEAIPCPWCGW-UHFFFAOYSA-N +COMPOUNDCLASS: FAHFA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +557.457534 5 +303.232954 500 +271.227868 999 +253.217304 800 +225.222389 500 + +NAME: Ac2PIM1 12:0_14:0 +PRECURSORMZ: 887.4775 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C41H77O18P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)CCCCCCCCCCCCC +INCHIKEY: XDCMYGSLRLPLCX-UHFFFAOYSA-N +COMPOUNDCLASS: Ac2PIM1 +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +887.477476 500 +725.424652 200 +689.315496 999 +661.284196 300 +563.371829 600 +365.209849 400 +337.178549 400 +225.186004 400 +197.154704 400 + +NAME: Ac2PIM2 12:0_14:0 +PRECURSORMZ: 1049.5303 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C47H87O23P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC3OC(CO)C(O)C(O)C3O)CCCCCCCCCCCCC +INCHIKEY: WJYXVNASLGYBKJ-UHFFFAOYSA-N +COMPOUNDCLASS: Ac2PIM2 +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +1049.530299 100 +887.477476 50 +851.368319 999 +823.337019 999 +625.175039 200 +225.186004 400 +197.154704 400 + +NAME: Ac3PIM2 12:0_14:0_16:0 +PRECURSORMZ: 1287.76 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C63H117O24P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC3OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C3O)CCCCCCCCCCCCC +INCHIKEY: WQKSWPFCPWSQKS-UHFFFAOYSA-N +COMPOUNDCLASS: Ac3PIM2 +RETENTIONTIME: +COMMENT: +Num Peaks: 13 +1287.759965 200 +1125.707141 50 +1107.60855 100 +1089.597985 999 +1079.577249 100 +1061.566685 500 +1051.545949 100 +1033.535385 500 +863.404705 200 +806.370665 400 +253.217304 400 +225.186004 400 +197.154704 400 + +NAME: Ac4PIM2 12:0_14:0_16:0_18:0 +PRECURSORMZ: 1554.0209 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C81H151O25P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(OC(=O)CCCCCCCCCCCCCCCCC)C1OC3OC(COC(=O)CCCCCCCCCCCCCCC)C(O)C(O)C3O)CCCCCCCCCCCCC +INCHIKEY: UCAWXOFRFGDMJD-UHFFFAOYSA-N +COMPOUNDCLASS: Ac4PIM2 +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1554.020931 200 +1355.858951 999 +1327.82765 500 +1299.79635 500 +1271.76505 500 +1129.665671 100 +1073.639456 300 +1017.54047 100 +961.514255 300 +225.186004 400 +197.154704 400 + +NAME: FA 18:1(2OH) +PRECURSORMZ: 297.2435 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O3 +SMILES: O=C(O)C(O)CCCCCCC=CCCCCCCCC +INCHIKEY: JBSOOFITVPOOSY-UHFFFAOYSA-N +COMPOUNDCLASS: OxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +297.243519 500 +279.232954 50 +251.238039 999 + +NAME: CAR 18:1 +PRECURSORMZ: 426.3578 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C25H47NO4 +SMILES: O=C([O-])CC(OC(=O)CCCCCCCC=CCCCCCCCC)C[N+](C)(C)C +INCHIKEY: IPOLTUVFXFHAHI-UHFFFAOYSA-N +COMPOUNDCLASS: CAR +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +426.357785 999 +85.028406 800 + +NAME: CoQ 1 +PRECURSORMZ: 251.1278 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C14H18O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)C +INCHIKEY: SOECUQMRSRVZQQ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +251.127785 999 +197.080835 750 + +NAME: CoQ 2 +PRECURSORMZ: 319.1904 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C19H26O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)C +INCHIKEY: SQQWBSBBCSFQGC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +319.190386 999 +197.080835 750 + +NAME: CoQ 3 +PRECURSORMZ: 387.253 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H34O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XREILSQAXUAAHP-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +387.252986 999 +197.080835 750 + +NAME: CoQ 4 +PRECURSORMZ: 455.3156 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C29H42O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XGCJRRDNIMSYNC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +455.315586 999 +197.080835 750 + +NAME: CoQ 5 +PRECURSORMZ: 523.3782 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C34H50O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NYFAQDMDAFCWPU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +523.378186 999 +197.080835 750 + +NAME: CoQ 6 +PRECURSORMZ: 591.4408 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C39H58O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: GXNFPEOUKFOTKY-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +591.440787 999 +197.080835 750 + +NAME: CoQ 7 +PRECURSORMZ: 659.5034 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C44H66O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: DBESHHFMIFSNRV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +659.503387 999 +197.080835 750 + +NAME: CoQ 8 +PRECURSORMZ: 727.566 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C49H74O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ICFIZJQGJAJRSU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +727.565987 999 +197.080835 750 + +NAME: CoQ 9 +PRECURSORMZ: 795.6286 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C54H82O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: UUGXJSBPSRROMU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +795.628588 999 +197.080835 750 + +NAME: CoQ 10 +PRECURSORMZ: 863.6912 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C59H90O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ACTIUHUUMQJHFO-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +863.691188 999 +197.080835 750 + +NAME: CoQ 11 +PRECURSORMZ: 931.7538 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C64H98O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: CVJONNIQJBMOKV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +931.753788 999 +197.080835 750 + +NAME: CoQ 12 +PRECURSORMZ: 999.8164 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C69H106O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NWAKMJSLSDJISV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +999.816388 999 +197.080835 750 + +NAME: CoQ 13 +PRECURSORMZ: 1067.879 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C74H114O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: KMZZPAZEYTXOEJ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +1067.878989 999 +197.080835 750 + +NAME: CoQ 14 +PRECURSORMZ: 1135.9416 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C79H122O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: RPQHQOJIVXWBOZ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +1135.941589 999 +197.080835 750 + +NAME: CoQ 1 +PRECURSORMZ: 273.1097 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C14H18O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)C +INCHIKEY: SOECUQMRSRVZQQ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +273.10973 999 +197.080835 5 + +NAME: CoQ 2 +PRECURSORMZ: 341.1723 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C19H26O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)C +INCHIKEY: SQQWBSBBCSFQGC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +341.17233 999 +197.080835 5 + +NAME: CoQ 3 +PRECURSORMZ: 409.2349 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C24H34O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XREILSQAXUAAHP-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +409.23493 999 +197.080835 5 + +NAME: CoQ 4 +PRECURSORMZ: 477.2975 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C29H42O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XGCJRRDNIMSYNC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +477.297531 999 +197.080835 5 + +NAME: CoQ 5 +PRECURSORMZ: 545.3601 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C34H50O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NYFAQDMDAFCWPU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +545.360131 999 +197.080835 5 + +NAME: CoQ 6 +PRECURSORMZ: 613.4227 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C39H58O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: GXNFPEOUKFOTKY-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +613.422731 999 +197.080835 5 + +NAME: CoQ 7 +PRECURSORMZ: 681.4853 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C44H66O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: DBESHHFMIFSNRV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +681.485331 999 +197.080835 5 + +NAME: CoQ 8 +PRECURSORMZ: 749.5479 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C49H74O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ICFIZJQGJAJRSU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +749.547932 999 +197.080835 5 + +NAME: CoQ 9 +PRECURSORMZ: 817.6105 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C54H82O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: UUGXJSBPSRROMU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +817.610532 999 +197.080835 5 + +NAME: CoQ 10 +PRECURSORMZ: 885.6731 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C59H90O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ACTIUHUUMQJHFO-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +885.673132 999 +197.080835 5 + +NAME: CoQ 11 +PRECURSORMZ: 953.7357 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C64H98O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: CVJONNIQJBMOKV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +953.735732 999 +197.080835 5 + +NAME: CoQ 12 +PRECURSORMZ: 1021.7983 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C69H106O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NWAKMJSLSDJISV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +1021.798333 999 +197.080835 5 + +NAME: CoQ 13 +PRECURSORMZ: 1089.8609 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C74H114O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: KMZZPAZEYTXOEJ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +1089.860933 999 +197.080835 5 + +NAME: CoQ 14 +PRECURSORMZ: 1157.9235 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C79H122O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: RPQHQOJIVXWBOZ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +1157.923533 999 +197.080835 5 + +NAME: CoQ 1 +PRECURSORMZ: 268.1543 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C14H18O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)C +INCHIKEY: SOECUQMRSRVZQQ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +268.154335 1 +251.127785 10 +197.080835 999 + +NAME: CoQ 2 +PRECURSORMZ: 336.2169 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C19H26O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)C +INCHIKEY: SQQWBSBBCSFQGC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +336.216935 1 +319.190386 10 +197.080835 999 + +NAME: CoQ 3 +PRECURSORMZ: 404.2795 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H34O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XREILSQAXUAAHP-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +404.279535 1 +387.252986 10 +197.080835 999 + +NAME: CoQ 4 +PRECURSORMZ: 472.3421 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C29H42O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: XGCJRRDNIMSYNC-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +472.342135 1 +455.315586 10 +197.080835 999 + +NAME: CoQ 5 +PRECURSORMZ: 540.4047 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C34H50O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NYFAQDMDAFCWPU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +540.404736 1 +523.378186 10 +197.080835 999 + +NAME: CoQ 6 +PRECURSORMZ: 608.4673 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C39H58O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: GXNFPEOUKFOTKY-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +608.467336 1 +591.440787 10 +197.080835 999 + +NAME: CoQ 7 +PRECURSORMZ: 676.5299 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H66O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: DBESHHFMIFSNRV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +676.529936 1 +659.503387 10 +197.080835 999 + +NAME: CoQ 8 +PRECURSORMZ: 744.5925 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C49H74O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ICFIZJQGJAJRSU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +744.592536 1 +727.565987 10 +197.080835 999 + +NAME: CoQ 9 +PRECURSORMZ: 812.6551 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C54H82O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: UUGXJSBPSRROMU-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +812.655137 1 +795.628588 10 +197.080835 999 + +NAME: CoQ 10 +PRECURSORMZ: 880.7177 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C59H90O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: ACTIUHUUMQJHFO-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +880.717737 1 +863.691188 10 +197.080835 999 + +NAME: CoQ 11 +PRECURSORMZ: 948.7803 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C64H98O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: CVJONNIQJBMOKV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +948.780337 1 +931.753788 10 +197.080835 999 + +NAME: CoQ 12 +PRECURSORMZ: 1016.8429 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H106O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: NWAKMJSLSDJISV-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1016.842937 1 +999.816388 10 +197.080835 999 + +NAME: CoQ 13 +PRECURSORMZ: 1084.9055 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C74H114O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: KMZZPAZEYTXOEJ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1084.905538 1 +1067.878989 10 +197.080835 999 + +NAME: CoQ 14 +PRECURSORMZ: 1152.9681 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C79H122O4 +SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C +INCHIKEY: RPQHQOJIVXWBOZ-UHFFFAOYSA-N +COMPOUNDCLASS: CoQ +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1152.968138 1 +1135.941589 10 +197.080835 999 + +NAME: DMEDFAHFA 16:0/20:4;O +PRECURSORMZ: 629.5616 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C40H72N2O3 +SMILES: O=C(OC(C=CCC=CCCCC(=O)NCCN(C)C)C=CCC=CCCCCC)CCCCCCCCCCCCCCC +INCHIKEY: XGZHKVZMUBPPDN-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDFAHFA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +629.561571 999 +584.503721 50 +373.32134 500 +328.263491 999 + +NAME: DMEDFA 18:1 +PRECURSORMZ: 353.3526 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H44N2O +SMILES: O=C(NCCN(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: XBAWSQDWPKWYFF-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDFA +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +353.35264 999 +308.294791 500 + +NAME: DMEDFA 18:1;O +PRECURSORMZ: 369.3476 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H44N2O2 +SMILES: O=C(NCCN(C)C)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: NUSYXOMNCXHXCN-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDOxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +369.347555 999 +324.289706 500 +306.279141 500 + +NAME: DMEDFA 18:1;O2 +PRECURSORMZ: 385.3425 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H44N2O3 +SMILES: O=C(NCCN(C)C)CCCCCC(O)C=CC(O)CCCCCCCC +INCHIKEY: ZHQXWQDOWCHWIE-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDOxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +385.34247 999 +340.28462 500 +322.274056 500 + +NAME: DMEDFA 18:1;O3 +PRECURSORMZ: 401.3374 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H44N2O4 +SMILES: O=C(NCCN(C)C)CCCC(O)CCC(O)C=CCC(O)CCCCCC +INCHIKEY: VOLJIHILERTVHY-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDOxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +401.337384 999 +356.279535 500 +338.26897 500 + +NAME: DMEDFA 18:1;O4 +PRECURSORMZ: 417.3323 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H44N2O5 +SMILES: O=C(NCCN(C)C)CCCC(O)CCC(O)C=CCC(O)CCCCCCO +INCHIKEY: HTYQAXACDMNMAP-UHFFFAOYSA-N +COMPOUNDCLASS: DMEDOxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +417.332299 999 +372.27445 500 +354.263885 500 + +NAME: FAHFA 20:4/16:0;O +PRECURSORMZ: 557.4575 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H62O4 +SMILES: O=C(O)CCCCCCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC +INCHIKEY: DTDMWDQEYJCLBR-UHFFFAOYSA-N +COMPOUNDCLASS: FAHFA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +557.457534 50 +303.232954 999 +271.227868 150 +253.217304 50 + +NAME: FA 18:1 +PRECURSORMZ: 281.2486 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O2 +SMILES: O=C(O)CCCCCCCC=CCCCCCCCC +INCHIKEY: ZQPPMHVWECSIRJ-UHFFFAOYSA-N +COMPOUNDCLASS: FA +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +281.248604 999 + +NAME: LipidA 14:0-O-20:4_N-16:0-O-18:1_12:0_N-10:0 +PRECURSORMZ: 1898.2591 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C102H184N2O25P2 +SMILES: O=C(OC(CCCCCC)CCCCCCC(=O)OC1C(OP(=O)(O)O)C(OC(OCC2OC(OP(=O)(O)O)C(NC(=O)CC(O)CCCCCCC)C(OC(=O)CC(O)CCCCCCCCC)C2O)C1NC(=O)CCCCCCC(OC(=O)CCCCCCCC=CCCCCCCCC)CCCCCCCC)CO)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: ASQPWDHMMZNRQA-UHFFFAOYSA-N +COMPOUNDCLASS: LipidA +RETENTIONTIME: +COMMENT: +Num Peaks: 11 +1898.259066 500 +1816.277086 50 +1800.282171 600 +1710.117822 999 +1682.086522 999 +1616.003186 250 +1612.140927 250 +1594.018836 250 +1584.109626 250 +1518.026291 300 +1496.041941 300 + +NAME: NA5HT 18:1 +PRECURSORMZ: 485.3385 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: LCQKHZYXPCLVBI-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +485.338482 5 +439.333002 999 +280.264588 100 +158.061137 999 + +NAME: NA5HT 18:1 +PRECURSORMZ: 499.3541 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: LCQKHZYXPCLVBI-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +499.354132 5 +439.333002 999 +280.264588 100 +158.061137 999 + +NAME: NA5HT 18:1 +PRECURSORMZ: 439.333 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: LCQKHZYXPCLVBI-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +439.333002 999 +280.264588 100 +158.061137 999 + +NAME: NA5HT 18:1 +PRECURSORMZ: 441.3476 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: LCQKHZYXPCLVBI-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +441.347555 200 +177.102239 50 +160.07569 999 + +NAME: NA5HT 18:1;O +PRECURSORMZ: 501.3334 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C28H44N2O3 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: NRBOMEBTRZKKMK-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +501.333396 5 +455.327917 999 +278.248938 100 +158.061137 999 + +NAME: NA5HT 18:1;O +PRECURSORMZ: 515.349 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C28H44N2O3 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: NRBOMEBTRZKKMK-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +515.349046 5 +455.327917 999 +278.248938 100 +158.061137 999 + +NAME: NA5HT 18:1;O +PRECURSORMZ: 455.3279 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H44N2O3 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: NRBOMEBTRZKKMK-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +455.327917 999 +278.248938 100 +158.061137 999 + +NAME: NA5HT 18:1;O +PRECURSORMZ: 457.3425 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H44N2O3 +SMILES: O=C(NCCC1=CNC=2C=CC(O)=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: NRBOMEBTRZKKMK-UHFFFAOYSA-N +COMPOUNDCLASS: NA5HT +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +457.34247 200 +439.331905 50 +177.102239 50 +160.07569 999 + +NAME: NAAla 18:1 +PRECURSORMZ: 352.2857 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H39NO3 +SMILES: O=C(NC(C(=O)O)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: CHQZBIVWDKADIA-UHFFFAOYSA-N +COMPOUNDCLASS: NAAla +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +352.285718 100 +279.232954 50 +88.040402 999 + +NAME: NAAla 18:1 +PRECURSORMZ: 354.3003 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H39NO3 +SMILES: O=C(NC(C(=O)O)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: CHQZBIVWDKADIA-UHFFFAOYSA-N +COMPOUNDCLASS: NAAla +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +354.300271 100 +265.252592 50 +90.054955 999 + +NAME: NAAla 18:1;O +PRECURSORMZ: 368.2806 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H39NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C +INCHIKEY: BMUAFOLNEUNPMX-UHFFFAOYSA-N +COMPOUNDCLASS: NAAla +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +368.280632 100 +295.227868 50 +88.040402 999 + +NAME: NAAla 18:1;O +PRECURSORMZ: 370.2952 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H39NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C +INCHIKEY: BMUAFOLNEUNPMX-UHFFFAOYSA-N +COMPOUNDCLASS: NAAla +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +370.295185 100 +352.28462 100 +281.247507 50 +90.054955 999 + +NAME: NAAnt 18:1 +PRECURSORMZ: 400.2857 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C25H39NO3 +SMILES: O=C(O)C=1C=CC=C(C1)NC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: GXHJHHPAGFBAID-UHFFFAOYSA-N +COMPOUNDCLASS: NAAnt +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +400.285718 400 +356.295888 400 +263.238039 150 +136.040402 400 +93.058398 999 + +NAME: NAAnt 18:1;O +PRECURSORMZ: 416.2806 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C25H39NO4 +SMILES: O=C(O)C=1C=CC=C(C1)NC(=O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: QAVIXMVWTSDLIU-UHFFFAOYSA-N +COMPOUNDCLASS: NAAnt +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +416.280632 400 +372.290803 400 +279.232954 150 +136.040402 400 +93.058398 999 + +NAME: NAE 18:1 +PRECURSORMZ: 370.2963 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C20H39NO2 +SMILES: O=C(NCCO)CCCCCCCC=CCCCCCCCC +INCHIKEY: BOWVQLFMWHZBEF-UHFFFAOYSA-N +COMPOUNDCLASS: NAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +370.296282 5 +324.290803 900 +322.275153 999 +86.024752 50 + +NAME: NAE 18:1 +PRECURSORMZ: 384.3119 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C20H39NO2 +SMILES: O=C(NCCO)CCCCCCCC=CCCCCCCCC +INCHIKEY: BOWVQLFMWHZBEF-UHFFFAOYSA-N +COMPOUNDCLASS: NAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +384.311932 5 +324.290803 900 +322.275153 999 +86.024752 50 + +NAME: NAE 18:1 +PRECURSORMZ: 326.3054 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C20H39NO2 +SMILES: O=C(NCCO)CCCCCCCC=CCCCCCCCC +INCHIKEY: BOWVQLFMWHZBEF-UHFFFAOYSA-N +COMPOUNDCLASS: NAE +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +326.305356 999 + +NAME: NAGABA 18:1 +PRECURSORMZ: 366.3014 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C22H41NO3 +SMILES: O=C(O)CCCNC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NFYDTZXYPVTQHJ-UHFFFAOYSA-N +COMPOUNDCLASS: NAGABA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +366.301368 600 +322.311539 400 +280.264588 200 +102.056052 999 +84.045487 100 + +NAME: NAGABA 18:1 +PRECURSORMZ: 368.3159 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H41NO3 +SMILES: O=C(O)CCCNC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NFYDTZXYPVTQHJ-UHFFFAOYSA-N +COMPOUNDCLASS: NAGABA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +368.315921 200 +104.070605 200 +86.06004 999 + +NAME: NAGABA 18:1;O +PRECURSORMZ: 382.2963 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C22H41NO4 +SMILES: O=C(O)CCCNC(=O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: SGXDIJNRIUFUGB-UHFFFAOYSA-N +COMPOUNDCLASS: NAGABA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +382.296282 600 +338.306453 400 +296.259503 200 +102.056052 999 +84.045487 100 + +NAME: NAGABA 18:1;O +PRECURSORMZ: 384.3108 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C22H41NO4 +SMILES: O=C(O)CCCNC(=O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: SGXDIJNRIUFUGB-UHFFFAOYSA-N +COMPOUNDCLASS: NAGABA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +384.310835 200 +366.300271 100 +104.070605 200 +86.06004 999 + +NAME: NAGln 18:1 +PRECURSORMZ: 409.3072 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H42N2O4 +SMILES: O=C(N)CCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O +INCHIKEY: ZHVSXWCIYWYBQP-UHFFFAOYSA-N +COMPOUNDCLASS: NAGln +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +409.307181 800 +347.306787 500 +280.264588 500 +145.061866 999 +127.051301 800 +101.072037 100 + +NAME: NAGln 18:1 +PRECURSORMZ: 411.3217 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H42N2O4 +SMILES: O=C(N)CCC(NC(=O)CCCCCCCC=CCCCCCCCC)C(=O)O +INCHIKEY: ZHVSXWCIYWYBQP-UHFFFAOYSA-N +COMPOUNDCLASS: NAGln +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +411.321734 100 +282.279141 50 +147.076419 200 +130.04987 999 +84.04439 500 + +NAME: NAGln 18:1;O +PRECURSORMZ: 425.3021 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H42N2O5 +SMILES: O=C(N)CCC(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C(=O)O +INCHIKEY: NQOSUHIJLXELQL-UHFFFAOYSA-N +COMPOUNDCLASS: NAGln +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +425.302096 800 +363.301702 500 +297.267328 500 +145.061866 999 +127.051301 800 +101.072037 500 + +NAME: NAGln 18:1;O +PRECURSORMZ: 427.3166 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H42N2O5 +SMILES: O=C(N)CCC(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C(=O)O +INCHIKEY: NQOSUHIJLXELQL-UHFFFAOYSA-N +COMPOUNDCLASS: NAGln +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +427.316649 100 +409.306084 100 +298.274056 50 +147.076419 200 +130.04987 999 +84.04439 500 + +NAME: NAGlySer 16:0;O(FA 20:4) +PRECURSORMZ: 701.511 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C41H70N2O7 +SMILES: O=C(OC(CCCCCCC(=O)NCC(=O)NC(C(=O)O)CO)CCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: TWHVMPBRIKOICZ-UHFFFAOYSA-N +COMPOUNDCLASS: NAGlySer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +701.511026 700 +683.500461 5 +397.270796 400 +367.260231 999 +335.270402 400 +303.232954 400 + +NAME: NAGlySer 16:0;O(FA 20:4) +PRECURSORMZ: 720.5521 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C41H70N2O7 +SMILES: O=C(OC(CCCCCCC(=O)NCC(=O)NC(C(=O)O)CO)CCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: TWHVMPBRIKOICZ-UHFFFAOYSA-N +COMPOUNDCLASS: NAGlySer +RETENTIONTIME: +COMMENT: +Num Peaks: 9 +720.552128 200 +685.515014 200 +399.285349 500 +381.274784 500 +294.242756 999 +266.247841 400 +237.221292 800 +145.060769 300 +106.04987 200 + +NAME: NAGlySer 18:1;O +PRECURSORMZ: 441.297 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H42N2O6 +SMILES: O=C(O)C(NC(=O)CNC(=O)CC(O)CCCCCC=CCCCCCCCC)CO +INCHIKEY: BCSPONOVBWGEGH-UHFFFAOYSA-N +COMPOUNDCLASS: NAGlySer +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +441.297011 999 +173.05678 400 +141.066951 400 +99.056386 400 +87.056386 400 +74.024752 400 + +NAME: NAGlySer 18:1;O +PRECURSORMZ: 443.3116 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H42N2O6 +SMILES: O=C(O)C(NC(=O)CNC(=O)CC(O)CCCCCC=CCCCCCCCC)CO +INCHIKEY: BCSPONOVBWGEGH-UHFFFAOYSA-N +COMPOUNDCLASS: NAGlySer +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +443.311563 1 +145.060769 999 +106.04987 700 + +NAME: NAGly 16:0;O(FA 20:4) +PRECURSORMZ: 614.479 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H65NO5 +SMILES: O=C(O)CNC(=O)CCCCCCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC +INCHIKEY: YCPFOBRBMGQCNC-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +614.478998 50 +310.238767 999 +303.232954 150 +266.248938 150 +74.024752 150 + +NAME: NAGly 16:0;O(FA 20:4) +PRECURSORMZ: 616.4936 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H65NO5 +SMILES: O=C(O)CNC(=O)CCCCCCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC +INCHIKEY: YCPFOBRBMGQCNC-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +616.493551 1 +312.25332 999 +237.221292 500 +219.210727 500 +76.039305 750 + +NAME: NAGly 16:0;O(FA 20:4) +PRECURSORMZ: 633.5201 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C38H65NO5 +SMILES: O=C(O)CNC(=O)CCCCCCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCC +INCHIKEY: YCPFOBRBMGQCNC-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +633.5201 300 +616.493551 50 +312.25332 999 +237.221292 500 +219.210727 500 +76.039305 750 + +NAME: NAGly 18:1 +PRECURSORMZ: 338.2701 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C20H37NO3 +SMILES: O=C(O)CNC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HPFXACZRFJDURI-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +338.270068 1 +74.024752 999 + +NAME: NAGly 18:1 +PRECURSORMZ: 340.2846 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C20H37NO3 +SMILES: O=C(O)CNC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HPFXACZRFJDURI-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +340.28462 1 +76.039305 999 + +NAME: NAGly 18:1 +PRECURSORMZ: 357.3112 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C20H37NO3 +SMILES: O=C(O)CNC(=O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HPFXACZRFJDURI-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +357.31117 1 +340.28462 1 +76.039305 999 + +NAME: NAGly 18:1;O +PRECURSORMZ: 354.265 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C20H37NO4 +SMILES: O=C(O)CNC(=O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: JHCGMEFDYVBBCF-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +354.264982 1 +74.024752 999 + +NAME: NAGly 18:1;O +PRECURSORMZ: 356.2795 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C20H37NO4 +SMILES: O=C(O)CNC(=O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: JHCGMEFDYVBBCF-UHFFFAOYSA-N +COMPOUNDCLASS: NAGly +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +356.279535 1 +76.039305 999 + +NAME: NALeu 18:1 +PRECURSORMZ: 394.3327 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H45NO3 +SMILES: O=C(NC(C(=O)O)CC(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: UMOAAMQGRRCHPA-UHFFFAOYSA-N +COMPOUNDCLASS: NALeu +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +394.332668 200 +350.342839 100 +130.087352 999 + +NAME: NALeu 18:1 +PRECURSORMZ: 396.3472 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H45NO3 +SMILES: O=C(NC(C(=O)O)CC(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: UMOAAMQGRRCHPA-UHFFFAOYSA-N +COMPOUNDCLASS: NALeu +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +396.347221 100 +132.101905 500 +86.096426 999 + +NAME: NALeu 18:1;O +PRECURSORMZ: 410.3276 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H45NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CC(C)C +INCHIKEY: MUIGIRMVUKZMSC-UHFFFAOYSA-N +COMPOUNDCLASS: NALeu +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +410.327583 200 +366.337753 100 +130.087352 999 + +NAME: NALeu 18:1;O +PRECURSORMZ: 412.3421 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C24H45NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CC(C)C +INCHIKEY: MUIGIRMVUKZMSC-UHFFFAOYSA-N +COMPOUNDCLASS: NALeu +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +412.342135 100 +394.331571 100 +132.101905 500 +86.096426 999 + +NAME: NAOrn 16:0;O(FA 20:4) +PRECURSORMZ: 673.5514 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C41H72N2O5 +SMILES: O=C(OC(CCCCCCC(=O)NC(C(=O)O)CCCN)CCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: JIMLHDNVQBWECP-UHFFFAOYSA-N +COMPOUNDCLASS: NAOrn +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +673.5514 300 +369.31117 300 +351.300605 500 +237.221292 100 +133.097154 50 +115.086589 999 +70.065126 500 + +NAME: NAOrn 18:1 +PRECURSORMZ: 397.3425 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H44N2O3 +SMILES: O=C(NC(C(=O)O)CCCN)CCCCCCCC=CCCCCCCCC +INCHIKEY: TUILUNYVOJGATE-UHFFFAOYSA-N +COMPOUNDCLASS: NAOrn +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +397.34247 1 +115.086589 800 +70.065126 999 + +NAME: NAOrn 18:1;O +PRECURSORMZ: 413.3374 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H44N2O4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CCCN +INCHIKEY: BYNYKTZEQKBYPT-UHFFFAOYSA-N +COMPOUNDCLASS: NAOrn +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +413.337384 1 +377.316255 100 +115.086589 500 +70.065126 999 + +NAME: NAPhe 18:1 +PRECURSORMZ: 428.317 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H43NO3 +SMILES: O=C(O)C(NC(=O)CCCCCCCC=CCCCCCCCC)CC=1C=CC=CC1 +INCHIKEY: UWKNPULCJWBBDD-UHFFFAOYSA-N +COMPOUNDCLASS: NAPhe +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +428.317018 200 +280.264588 50 +164.071702 999 +147.045153 500 +103.055324 200 +91.055324 150 + +NAME: NAPhe 18:1 +PRECURSORMZ: 430.3316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H43NO3 +SMILES: O=C(O)C(NC(=O)CCCCCCCC=CCCCCCCCC)CC=1C=CC=CC1 +INCHIKEY: UWKNPULCJWBBDD-UHFFFAOYSA-N +COMPOUNDCLASS: NAPhe +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +430.331571 1 +166.086255 200 +120.080776 999 + +NAME: NAPhe 18:1;O +PRECURSORMZ: 444.3119 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H43NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CC=1C=CC=CC1 +INCHIKEY: PHFNWOCRNXCJBD-UHFFFAOYSA-N +COMPOUNDCLASS: NAPhe +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +444.311932 200 +426.301368 500 +278.248938 50 +164.071702 999 +147.045153 500 +103.055324 200 +91.055324 150 + +NAME: NAPhe 18:1;O +PRECURSORMZ: 446.3265 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H43NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CC=1C=CC=CC1 +INCHIKEY: PHFNWOCRNXCJBD-UHFFFAOYSA-N +COMPOUNDCLASS: NAPhe +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +446.326485 1 +166.086255 200 +120.080776 999 + +NAME: NASer 18:1 +PRECURSORMZ: 368.2806 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H39NO4 +SMILES: O=C(NC(C(=O)O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: MBDKGXAMSZIDKF-UHFFFAOYSA-N +COMPOUNDCLASS: NASer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +368.280632 500 +338.270068 200 +320.259503 200 +306.280238 200 +263.238039 100 +104.035317 200 +74.024752 999 + +NAME: NASer 18:1 +PRECURSORMZ: 370.2952 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H39NO4 +SMILES: O=C(NC(C(=O)O)CO)CCCCCCCC=CCCCCCCCC +INCHIKEY: MBDKGXAMSZIDKF-UHFFFAOYSA-N +COMPOUNDCLASS: NASer +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +370.295185 100 +106.04987 999 +88.039305 200 +60.04439 500 + +NAME: NASer 18:1;O +PRECURSORMZ: 384.2755 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C21H39NO5 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CO +INCHIKEY: OHYFCLKRGBPEBR-UHFFFAOYSA-N +COMPOUNDCLASS: NASer +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +384.275547 500 +354.264982 200 +336.254418 200 +322.275153 200 +279.232954 100 +104.035317 200 +74.024752 999 + +NAME: NASer 18:1;O +PRECURSORMZ: 386.2901 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C21H39NO5 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)CO +INCHIKEY: OHYFCLKRGBPEBR-UHFFFAOYSA-N +COMPOUNDCLASS: NASer +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +386.2901 100 +368.279535 100 +106.04987 999 +88.039305 200 +60.04439 500 + +NAME: NATau 18:1 +PRECURSORMZ: 388.2527 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C20H39NO4S +SMILES: O=C(NCCS(=O)(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KOGRJTUIKPMZEJ-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +388.252703 999 +124.007388 50 +106.980839 50 +79.957363 200 + +NAME: NATau 18:1 +PRECURSORMZ: 390.2673 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C20H39NO4S +SMILES: O=C(NCCS(=O)(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KOGRJTUIKPMZEJ-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +390.267256 1 +265.252592 50 +126.021941 999 + +NAME: NATau 18:1 +PRECURSORMZ: 407.2938 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C20H39NO4S +SMILES: O=C(NCCS(=O)(=O)O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KOGRJTUIKPMZEJ-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +407.293805 1 +390.267256 1 +265.252592 50 +126.021941 999 + +NAME: NATau 18:1;O +PRECURSORMZ: 404.2476 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C20H39NO5S +SMILES: O=C(NCCS(=O)(=O)O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: UTUDITXRDPBGMX-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +404.247618 500 +124.007388 999 +106.980839 50 +79.957363 200 + +NAME: NATau 18:1;O +PRECURSORMZ: 406.2622 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C20H39NO5S +SMILES: O=C(NCCS(=O)(=O)O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: UTUDITXRDPBGMX-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +406.262171 1 +281.247507 50 +126.021941 999 + +NAME: NATau 18:1;O +PRECURSORMZ: 423.2887 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C20H39NO5S +SMILES: O=C(NCCS(=O)(=O)O)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: UTUDITXRDPBGMX-UHFFFAOYSA-N +COMPOUNDCLASS: NATau +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +423.28872 1 +406.262171 1 +281.247507 50 +126.021941 999 + +NAME: NATryA 16:0;O(FA 20:4) +PRECURSORMZ: 699.547 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C46H72N2O3 +SMILES: O=C(OC(CCCCCCC(=O)NCCC1=CNC=2C=CC=CC21)CCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RLOAIIZFSDJROA-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +699.547018 500 +413.317352 999 +303.232954 800 + +NAME: NATryA 16:0;O(FA 20:4) +PRECURSORMZ: 701.5616 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C46H72N2O3 +SMILES: O=C(OC(CCCCCCC(=O)NCCC1=CNC=2C=CC=CC21)CCCCCCCC)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: RLOAIIZFSDJROA-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +701.561571 200 +415.331905 200 +144.080776 999 + +NAME: NATryA 18:1 +PRECURSORMZ: 469.3436 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C28H44N2O +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: PCWBOIFPMNXRRD-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +469.343567 5 +423.338088 999 +280.264588 600 +159.092772 100 +130.066223 100 + +NAME: NATryA 18:1 +PRECURSORMZ: 483.3592 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C28H44N2O +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: PCWBOIFPMNXRRD-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +483.359217 5 +423.338088 999 +280.264588 600 +159.092772 100 +130.066223 100 + +NAME: NATryA 18:1 +PRECURSORMZ: 423.3381 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H44N2O +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: PCWBOIFPMNXRRD-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +423.338088 999 +280.264588 600 +159.092772 100 +130.066223 100 + +NAME: NATryA 18:1 +PRECURSORMZ: 425.3526 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H44N2O +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CCCCCCCC=CCCCCCCCC +INCHIKEY: PCWBOIFPMNXRRD-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +425.35264 200 +161.107325 50 +144.080776 999 + +NAME: NATryA 18:1;O +PRECURSORMZ: 485.3385 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: OWSJTOUIRUNWQY-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +485.338482 5 +439.333002 999 +296.259503 50 +278.248938 200 +159.092772 50 +142.066223 50 +130.066223 50 + +NAME: NATryA 18:1;O +PRECURSORMZ: 499.3541 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: OWSJTOUIRUNWQY-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 7 +499.354132 5 +439.333002 999 +296.259503 50 +278.248938 200 +159.092772 50 +142.066223 50 +130.066223 50 + +NAME: NATryA 18:1;O +PRECURSORMZ: 439.333 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: OWSJTOUIRUNWQY-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +439.333002 999 +296.259503 50 +278.248938 200 +159.092772 50 +142.066223 50 +130.066223 50 + +NAME: NATryA 18:1;O +PRECURSORMZ: 441.3476 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H44N2O2 +SMILES: O=C(NCCC1=CNC=2C=CC=CC21)CC(O)CCCCCC=CCCCCCCCC +INCHIKEY: OWSJTOUIRUNWQY-UHFFFAOYSA-N +COMPOUNDCLASS: NATryA +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +441.347555 200 +423.33699 50 +161.107325 50 +144.080776 999 + +NAME: NAVal 18:1 +PRECURSORMZ: 380.317 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H43NO3 +SMILES: O=C(NC(C(=O)O)C(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: LRQPUGFHAACUMH-UHFFFAOYSA-N +COMPOUNDCLASS: NAVal +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +380.317018 400 +336.327189 150 +116.071702 999 + +NAME: NAVal 18:1 +PRECURSORMZ: 382.3316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H43NO3 +SMILES: O=C(NC(C(=O)O)C(C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: LRQPUGFHAACUMH-UHFFFAOYSA-N +COMPOUNDCLASS: NAVal +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +382.331571 50 +118.086255 500 +72.080776 999 + +NAME: NAVal 18:1;O +PRECURSORMZ: 396.3119 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C23H43NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C(C)C +INCHIKEY: XJKRNTJJJQWZIB-UHFFFAOYSA-N +COMPOUNDCLASS: NAVal +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +396.311932 400 +352.322103 150 +116.071702 999 + +NAME: NAVal 18:1;O +PRECURSORMZ: 398.3265 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C23H43NO4 +SMILES: O=C(O)C(NC(=O)CC(O)CCCCCC=CCCCCCCCC)C(C)C +INCHIKEY: XJKRNTJJJQWZIB-UHFFFAOYSA-N +COMPOUNDCLASS: NAVal +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +398.326485 50 +380.315921 100 +118.086255 500 +72.080776 999 + +NAME: FA 18:1;O +PRECURSORMZ: 297.2435 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O3 +SMILES: O=C(O)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: JEXIZLHRWZNJIX-UHFFFAOYSA-N +COMPOUNDCLASS: OxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +297.243519 999 + +NAME: FA 18:1;O2 +PRECURSORMZ: 313.2384 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O4 +SMILES: O=C(O)CCCCCC(O)C=CC(O)CCCCCCCC +INCHIKEY: IPRLELFMTNDNMN-UHFFFAOYSA-N +COMPOUNDCLASS: OxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +313.238433 999 + +NAME: FA 18:1;O3 +PRECURSORMZ: 329.2333 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O5 +SMILES: O=C(O)CCCC(O)CCC(O)C=CCC(O)CCCCCC +INCHIKEY: LGADJSRSYLFTSG-UHFFFAOYSA-N +COMPOUNDCLASS: OxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +329.233348 999 + +NAME: FA 18:1;O4 +PRECURSORMZ: 345.2283 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C18H34O6 +SMILES: O=C(O)CCCC(O)CCC(O)C=CCC(O)CCCCCCO +INCHIKEY: QMAJONTWZZCXBH-UHFFFAOYSA-N +COMPOUNDCLASS: OxFA +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +345.228262 999 + +NAME: VAE 18:1 +PRECURSORMZ: 551.4823 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C38H62O2 +SMILES: O=C(OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FXKDHZXYYBPLHI-UHFFFAOYSA-N +COMPOUNDCLASS: VAE +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +551.482258 1 +269.226377 999 +239.179427 400 +199.148127 600 +184.124652 600 +169.101177 999 +119.085527 400 +79.054227 200 + +NAME: VAE 18:1 +PRECURSORMZ: 573.4642 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C38H62O2 +SMILES: O=C(OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)CCCCCCCC=CCCCCCCCC +INCHIKEY: FXKDHZXYYBPLHI-UHFFFAOYSA-N +COMPOUNDCLASS: VAE +RETENTIONTIME: +COMMENT: +Num Peaks: 8 +573.464202 1 +269.226377 999 +213.163777 200 +199.148127 200 +173.132477 300 +119.085527 300 +107.085527 200 +81.069877 100 + +NAME: Tocopherol +PRECURSORMZ: 475.3793 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: VitaminE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +475.379284 1 "[M+HCOO]-" +429.373804 800 "[M-H]-" +163.076453 999 "[C10H11O2]-" + +NAME: Tocopherol +PRECURSORMZ: 489.3949 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: VitaminE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +489.394934 1 "[M+CH3COO]-" +429.373804 800 "[M-H]-" +163.076453 999 "[C10H11O2]-" + +NAME: Tocopherol +PRECURSORMZ: 429.3738 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: VitaminE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +429.373804 200 "[M-H]-" +414.350329 100 "M-CH3" +163.076453 999 "[C10H11O2]-" +135.081539 100 "[C9H11O]-" + +NAME: 25-hydroxycholecalciferol +PRECURSORMZ: 401.3414 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H44O2 +SMILES: OC1CC(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C)C)C(=C)CC1 +INCHIKEY: JWUBBDSIWDLEOM-UHFFFAOYSA-N +COMPOUNDCLASS: Vitamin_D +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +401.341407 200 +383.330842 999 +365.320278 999 + +NAME: Tocopherol +PRECURSORMZ: 475.3793 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: Vitamin_E +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +475.379284 1 +429.373804 800 +163.076453 999 + +NAME: Tocopherol +PRECURSORMZ: 489.3949 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: Vitamin_E +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +489.394934 1 +429.373804 800 +163.076453 999 + +NAME: Tocopherol +PRECURSORMZ: 429.3738 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H50O2 +SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C +INCHIKEY: GVJHHUAWPYXKBD-UHFFFAOYSA-N +COMPOUNDCLASS: Vitamin_E +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +429.373804 200 +414.350329 100 +163.076453 999 +135.081539 100 + +NAME: WE 20:4/16:0 +PRECURSORMZ: 546.5245 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C36H64O2 +SMILES: O=C(OCCCCCCCC=CCC=CCC=CCC=CCC)CCCCCCCCCCCCCCC +INCHIKEY: CLQLUQCAYZNMBE-UHFFFAOYSA-N +COMPOUNDCLASS: WE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +546.524457 10 +529.497908 10 +257.247507 999 + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_ST.msp b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_ST.msp new file mode 100644 index 000000000..9e2d5e7ef --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTest_ST.msp @@ -0,0 +1,3558 @@ +NAME: ASG 28:2;O;Hex;FA 18:1 +PRECURSORMZ: 869.6512 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: PZILDQKLBQSYBE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexBRS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +869.651208 999 +281.248604 500 + +NAME: ASG 28:2;O;Hex;FA 18:1 +PRECURSORMZ: 883.6669 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C52H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: PZILDQKLBQSYBE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexBRS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +883.666858 999 +281.248604 500 + +NAME: ASG 28:2;O;Hex;FA 18:1 +PRECURSORMZ: 842.6868 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C52H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: PZILDQKLBQSYBE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexBRS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +842.686831 50 +381.351578 999 + +NAME: ASG 28:1;O;Hex;FA 18:1 +PRECURSORMZ: 871.6669 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C52H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: SZVZHAIFWPRDNE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCAS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +871.666858 999 +281.248604 500 + +NAME: ASG 28:1;O;Hex;FA 18:1 +PRECURSORMZ: 885.6825 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C52H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: SZVZHAIFWPRDNE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCAS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +885.682508 999 +281.248604 500 + +NAME: ASG 28:1;O;Hex;FA 18:1 +PRECURSORMZ: 844.7025 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C52H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: SZVZHAIFWPRDNE-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCAS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +844.702481 50 +383.367228 999 + +NAME: ASG 27:1;O;Hex;FA 18:1 +PRECURSORMZ: 857.6512 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C51H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DDMRUBMQFNAWDK-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +857.651208 999 +281.248604 500 + +NAME: ASG 27:1;O;Hex;FA 18:1 +PRECURSORMZ: 871.6669 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C51H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DDMRUBMQFNAWDK-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +871.666858 999 +281.248604 500 + +NAME: ASG 27:1;O;Hex;FA 18:1 +PRECURSORMZ: 830.6868 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C51H88O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: DDMRUBMQFNAWDK-UHFFFAOYSA-N +COMPOUNDCLASS: AHexCS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +830.686831 50 +369.351578 999 + +NAME: ASG 29:1;O;Hex;FA 18:1 +PRECURSORMZ: 885.6825 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C53H92O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: MEEONOMPSMYAQO-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSIS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +885.682508 999 +281.248604 500 + +NAME: ASG 29:1;O;Hex;FA 18:1 +PRECURSORMZ: 899.6982 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C53H92O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: MEEONOMPSMYAQO-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSIS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +899.698158 999 +281.248604 500 + +NAME: ASG 29:1;O;Hex;FA 18:1 +PRECURSORMZ: 858.7181 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C53H92O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: MEEONOMPSMYAQO-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSIS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +858.718131 50 +397.382878 999 + +NAME: ASG 29:2;O;Hex;FA 18:1 +PRECURSORMZ: 883.6669 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C53H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QCQUFLUHCFYSFG-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSTS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +883.666858 999 +281.248604 500 + +NAME: ASG 29:2;O;Hex;FA 18:1 +PRECURSORMZ: 897.6825 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C53H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QCQUFLUHCFYSFG-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSTS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +897.682508 999 +281.248604 500 + +NAME: ASG 29:2;O;Hex;FA 18:1 +PRECURSORMZ: 856.7025 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C53H90O7 +SMILES: O=C(OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: QCQUFLUHCFYSFG-UHFFFAOYSA-N +COMPOUNDCLASS: AHexSTS +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +856.702481 50 +395.367228 999 + +NAME: SG 24:1;O3;Hex +PRECURSORMZ: 583.3488 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C30H50O8 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: OAKSTNPCHNFJFI-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +583.348771 800 +537.343292 999 +179.056112 800 + +NAME: SG 24:2;O4;Hex +PRECURSORMZ: 597.328 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C30H48O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZEBTTXPPJJLJLH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +597.328036 800 +551.322557 999 +179.056112 800 + +NAME: SG 24:1;O4;Hex +PRECURSORMZ: 599.3437 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C30H50O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: FOZJJOGWKYUNES-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +599.343686 800 +553.338207 999 +179.056112 800 + +NAME: SG 24:1;O5;Hex +PRECURSORMZ: 615.3386 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C30H50O10 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZYYXXDBGLNOBKS-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +615.338601 800 +569.333121 999 +179.056112 800 + +NAME: BA 24:1;O3;G;Hex +PRECURSORMZ: 640.3702 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H53NO9 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: HFCCXJOOWJNEFE-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +640.370235 800 +594.364756 999 +179.056112 800 + +NAME: BA 24:1;O4;G;Hex +PRECURSORMZ: 656.3651 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H53NO10 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: KAILHVDDYLYCAQ-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +656.36515 800 +610.35967 999 +179.056112 800 + +NAME: BA 24:1;O5;G;Hex +PRECURSORMZ: 672.3601 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H53NO11 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: GZGHANVWTOPUSR-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +672.360064 800 +626.354585 999 +179.056112 800 + +NAME: BA 24:1;O3;T;Hex +PRECURSORMZ: 690.3529 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H55NO10S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: WERRFZMXVKLNAH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +690.352871 800 +644.347392 999 +179.056112 800 + +NAME: BA 24:1;O4;T;Hex +PRECURSORMZ: 706.3478 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H55NO11S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: INJBXLXENUKABV-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +706.347785 800 +660.342306 999 +179.056112 800 + +NAME: BA 24:1;O5;T;Hex +PRECURSORMZ: 722.3427 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C32H55NO12S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: XJUQBQVLDWBVBK-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +722.3427 800 +676.337221 999 +179.056112 800 + +NAME: SG 24:1;O3;Hex +PRECURSORMZ: 597.3644 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C30H50O8 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: OAKSTNPCHNFJFI-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +597.364421 800 +537.343292 999 +179.056112 800 + +NAME: SG 24:2;O4;Hex +PRECURSORMZ: 611.3437 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C30H48O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZEBTTXPPJJLJLH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +611.343686 800 +551.322557 999 +179.056112 800 + +NAME: SG 24:1;O4;Hex +PRECURSORMZ: 613.3593 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C30H50O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: FOZJJOGWKYUNES-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +613.359336 800 +553.338207 999 +179.056112 800 + +NAME: SG 24:1;O5;Hex +PRECURSORMZ: 629.3543 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C30H50O10 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZYYXXDBGLNOBKS-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +629.354251 800 +569.333121 999 +179.056112 800 + +NAME: BA 24:1;O3;G;Hex +PRECURSORMZ: 654.3859 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H53NO9 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: HFCCXJOOWJNEFE-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +654.385885 800 +594.364756 999 +179.056112 800 + +NAME: BA 24:1;O4;G;Hex +PRECURSORMZ: 670.3808 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H53NO10 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: KAILHVDDYLYCAQ-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +670.3808 800 +610.35967 999 +179.056112 800 + +NAME: BA 24:1;O5;G;Hex +PRECURSORMZ: 686.3757 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H53NO11 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: GZGHANVWTOPUSR-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +686.375714 800 +626.354585 999 +179.056112 800 + +NAME: BA 24:1;O3;T;Hex +PRECURSORMZ: 704.3685 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H55NO10S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: WERRFZMXVKLNAH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +704.368521 800 +644.347392 999 +179.056112 800 + +NAME: BA 24:1;O4;T;Hex +PRECURSORMZ: 720.3634 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H55NO11S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: INJBXLXENUKABV-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +720.363435 800 +660.342306 999 +179.056112 800 + +NAME: BA 24:1;O5;T;Hex +PRECURSORMZ: 736.3584 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C32H55NO12S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: XJUQBQVLDWBVBK-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +736.35835 800 +676.337221 999 +179.056112 800 + +NAME: SG 24:1;O3;Hex +PRECURSORMZ: 556.3844 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C30H50O8 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: OAKSTNPCHNFJFI-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +556.384394 50 +359.294457 999 + +NAME: SG 24:2;O4;Hex +PRECURSORMZ: 570.3637 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C30H48O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZEBTTXPPJJLJLH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +570.363659 50 +373.273721 999 + +NAME: SG 24:1;O4;Hex +PRECURSORMZ: 572.3793 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C30H50O9 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: FOZJJOGWKYUNES-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +572.379309 50 +375.289371 999 + +NAME: SG 24:1;O5;Hex +PRECURSORMZ: 588.3742 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C30H50O10 +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: ZYYXXDBGLNOBKS-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +588.374223 50 +391.284286 999 + +NAME: BA 24:1;O3;G;Hex +PRECURSORMZ: 613.4059 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H53NO9 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: HFCCXJOOWJNEFE-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +613.405858 50 +416.315921 999 + +NAME: BA 24:1;O4;G;Hex +PRECURSORMZ: 629.4008 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H53NO10 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: KAILHVDDYLYCAQ-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +629.400772 50 +432.310835 999 + +NAME: BA 24:1;O5;G;Hex +PRECURSORMZ: 645.3957 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H53NO11 +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: GZGHANVWTOPUSR-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +645.395687 50 +448.30575 999 + +NAME: BA 24:1;O3;T;Hex +PRECURSORMZ: 663.3885 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H55NO10S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: WERRFZMXVKLNAH-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +663.388494 50 +466.298556 999 + +NAME: BA 24:1;O4;T;Hex +PRECURSORMZ: 679.3834 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H55NO11S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: INJBXLXENUKABV-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +679.383408 50 +482.293471 999 + +NAME: BA 24:1;O5;T;Hex +PRECURSORMZ: 695.3783 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C32H55NO12S +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OC1OC(CO)C(O)C(O)C1O +INCHIKEY: XJUQBQVLDWBVBK-UHFFFAOYSA-N +COMPOUNDCLASS: BAHex +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +695.378323 50 +498.288386 999 + +NAME: ST 24:1;O3;S +PRECURSORMZ: 455.2473 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H40O6S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: AXDXVEYHEODSPN-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +455.247284 999 +96.960103 100 + +NAME: ST 24:2;O4;S +PRECURSORMZ: 469.2265 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H38O7S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)OS(O)(=O)=O +INCHIKEY: WYQAWCKJZZTWLZ-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +469.226548 999 +96.960103 100 + +NAME: ST 24:1;O4;S +PRECURSORMZ: 471.2422 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H40O7S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: ARGCPGOJOKCMSW-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +471.242198 999 +96.960103 100 + +NAME: ST 24:1;O5;S +PRECURSORMZ: 487.2371 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C24H40O8S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: AUVYDCOKXDDYKR-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +487.237113 999 +96.960103 100 + +NAME: BA 24:1;O3;G;S +PRECURSORMZ: 512.2687 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H43NO7S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: FHXBAFXQVZOILS-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +512.268747 999 +96.960103 100 + +NAME: BA 24:1;O4;G;S +PRECURSORMZ: 528.2637 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H43NO8S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: QJZCNFGUZPMYAX-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +528.263662 999 +96.960103 100 + +NAME: BA 24:1;O5;G;S +PRECURSORMZ: 544.2586 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H43NO9S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: ZXUWKFXQTSOVDY-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +544.258577 999 +96.960103 100 + +NAME: BA 24:1;O3;T;S +PRECURSORMZ: 562.2514 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H45NO8S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: HSNPMXROZIQAQD-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +562.251383 999 +96.960103 100 + +NAME: BA 24:1;O4;T;S +PRECURSORMZ: 578.2463 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H45NO9S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: UCVGCHGIKFWAGH-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +578.246298 999 +96.960103 100 + +NAME: BA 24:1;O5;T;S +PRECURSORMZ: 594.2412 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C26H45NO10S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: LKTXOQJJFLAZRW-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +594.241212 999 +96.960103 100 + +NAME: ST 24:1;O3;S +PRECURSORMZ: 474.2884 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H40O6S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: AXDXVEYHEODSPN-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +474.288386 5 +359.294457 999 + +NAME: ST 24:2;O4;S +PRECURSORMZ: 488.2677 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H38O7S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](C[C@H]1CC3=O)OS(O)(=O)=O +INCHIKEY: WYQAWCKJZZTWLZ-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +488.26765 5 +373.273721 999 + +NAME: ST 24:1;O4;S +PRECURSORMZ: 490.2833 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H40O7S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: ARGCPGOJOKCMSW-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +490.2833 5 +375.289372 999 + +NAME: ST 24:1;O5;S +PRECURSORMZ: 506.2782 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C24H40O8S +SMILES: C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: AUVYDCOKXDDYKR-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +506.278215 5 +391.284286 999 + +NAME: BA 24:1;O3;G;S +PRECURSORMZ: 531.3098 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H43NO7S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: FHXBAFXQVZOILS-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +531.309849 5 +416.315921 999 + +NAME: BA 24:1;O4;G;S +PRECURSORMZ: 547.3048 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H43NO8S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: QJZCNFGUZPMYAX-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +547.304764 5 +432.310835 999 + +NAME: BA 24:1;O5;G;S +PRECURSORMZ: 563.2997 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H43NO9S +SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: ZXUWKFXQTSOVDY-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +563.299679 5 +448.30575 999 + +NAME: BA 24:1;O3;T;S +PRECURSORMZ: 581.2925 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H45NO8S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O +INCHIKEY: HSNPMXROZIQAQD-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +581.292485 5 +466.298556 999 + +NAME: BA 24:1;O4;T;S +PRECURSORMZ: 597.2874 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H45NO9S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: UCVGCHGIKFWAGH-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +597.2874 5 +482.293471 999 + +NAME: BA 24:1;O5;T;S +PRECURSORMZ: 613.2823 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C26H45NO10S2 +SMILES: C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OS(O)(=O)=O +INCHIKEY: LKTXOQJJFLAZRW-UHFFFAOYSA-N +COMPOUNDCLASS: BASulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +613.282314 5 +498.288386 999 + +NAME: SE 28:2/18:1 +PRECURSORMZ: 680.634 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C46H78O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: CGYFMWDHSCHCSL-UHFFFAOYSA-N +COMPOUNDCLASS: BRSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +680.634007 100 +381.351578 999 + +NAME: SG 28:2;O;Hex;LPA 18:1 +PRECURSORMZ: 977.6488 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C55H95O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HKWKADKYFDZFIB-UHFFFAOYSA-N +COMPOUNDCLASS: BRSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +977.648839 999 +418.248974 50 +281.248604 150 + +NAME: SG 28:2;O;Hex;LPA 18:1 +PRECURSORMZ: 996.6899 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H95O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HKWKADKYFDZFIB-UHFFFAOYSA-N +COMPOUNDCLASS: BRSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +996.689941 5 +581.308525 300 +339.289371 999 + +NAME: SG 28:2;O;Hex;PA 16:0_20:4 +PRECURSORMZ: 1237.8629 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C73H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: TZESTQFCSZWDJW-UHFFFAOYSA-N +COMPOUNDCLASS: BRSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1237.862854 999 +303.232954 50 +255.232954 50 + +NAME: SG 28:2;O;Hex;PA 32:0 +PRECURSORMZ: 1208.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: TWBNKZIJDLTOMP-UHFFFAOYSA-N +COMPOUNDCLASS: BRSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1208.903956 20 +811.533106 50 +551.503387 999 +381.351578 20 + +NAME: SG 28:2;O;Hex;PA 36:4 +PRECURSORMZ: 1256.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C73H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: TZESTQFCSZWDJW-UHFFFAOYSA-N +COMPOUNDCLASS: BRSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1256.903956 20 +859.533106 50 +599.503387 999 +381.351578 20 + +NAME: SG 28:2;O;Hex;PA 40:8 +PRECURSORMZ: 1304.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C77H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: YRCOPNYFQQHMKT-UHFFFAOYSA-N +COMPOUNDCLASS: BRSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1304.903956 20 +907.533106 50 +647.503387 999 +381.351578 20 + +NAME: SG 28:1;O;Hex;LPA 18:1 +PRECURSORMZ: 979.6645 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C55H97O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UHBZTLCGPITRMG-UHFFFAOYSA-N +COMPOUNDCLASS: CASLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +979.664489 999 +418.248974 50 +281.248604 150 + +NAME: SG 28:1;O;Hex;LPA 18:1 +PRECURSORMZ: 998.7056 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C55H97O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: UHBZTLCGPITRMG-UHFFFAOYSA-N +COMPOUNDCLASS: CASLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +998.705591 5 +581.308525 300 +339.289371 999 + +NAME: SG 28:1;O;Hex;PA 16:0_20:4 +PRECURSORMZ: 1239.8785 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C73H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: VFQRWYKRRCDLAT-UHFFFAOYSA-N +COMPOUNDCLASS: CASPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1239.878504 999 +303.232954 50 +255.232954 50 + +NAME: SG 28:1;O;Hex;PA 32:0 +PRECURSORMZ: 1210.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C69H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: UUZCEHICMSIJNQ-UHFFFAOYSA-N +COMPOUNDCLASS: CASPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1210.919606 20 +811.533106 50 +551.503387 999 +383.367228 20 + +NAME: SG 28:1;O;Hex;PA 36:4 +PRECURSORMZ: 1258.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C73H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: VFQRWYKRRCDLAT-UHFFFAOYSA-N +COMPOUNDCLASS: CASPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1258.919606 20 +859.533106 50 +599.503387 999 +383.367228 20 + +NAME: SG 28:1;O;Hex;PA 40:8 +PRECURSORMZ: 1306.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C77H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WAHRYJXOLHEXFK-UHFFFAOYSA-N +COMPOUNDCLASS: CASPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1306.919606 20 +907.533106 50 +647.503387 999 +383.367228 20 + +NAME: CE_d7 18:1 +PRECURSORMZ: 680.6333 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H71D7O2 +SMILES: C([2H])([2H])([2H])C([2H])(C([2H])([2H])[2H])CCCC(C)C1CCC2C3CC=C4CC(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCC4(C)C3CCC12C +INCHIKEY: RJECHNNFRHZQKU-ZQRCLACESA-N +COMPOUNDCLASS: CE_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +680.63334 999 + +NAME: CE_d7 18:1 +PRECURSORMZ: 675.6779 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C45H71D7O2 +SMILES: C([2H])([2H])([2H])C([2H])(C([2H])([2H])[2H])CCCC(C)C1CCC2C3CC=C4CC(OC(CCCCCCC/C=C\CCCCCCCC)=O)CCC4(C)C3CCC12C +INCHIKEY: RJECHNNFRHZQKU-ZQRCLACESA-N +COMPOUNDCLASS: CE_d7 +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +675.677945 100 +657.66738 50 +376.395515 999 + +NAME: CE 18:1 +PRECURSORMZ: 673.5894 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H78O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: RJECHNNFRHZQKU-UHFFFAOYSA-N +COMPOUNDCLASS: CE +RETENTIONTIME: +COMMENT: +Num Peaks: 1 +673.589402 999 + +NAME: CE 18:1 +PRECURSORMZ: 668.634 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C45H78O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: RJECHNNFRHZQKU-UHFFFAOYSA-N +COMPOUNDCLASS: CE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +668.634007 100 +650.623443 50 +369.351578 999 + +NAME: SG 27:1;O;Hex;LPA 18:1 +PRECURSORMZ: 965.6488 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C54H95O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KSMHLDMHALKZMH-UHFFFAOYSA-N +COMPOUNDCLASS: CSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +965.648839 999 +418.248974 50 +281.248604 150 + +NAME: SG 27:1;O;Hex;LPA 18:1 +PRECURSORMZ: 984.6899 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C54H95O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: KSMHLDMHALKZMH-UHFFFAOYSA-N +COMPOUNDCLASS: CSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +984.689941 5 +581.308525 300 +339.289371 999 + +NAME: SG 27:1;O;Hex;PA 16:0_20:4 +PRECURSORMZ: 1225.8629 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C72H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JSLHSXKCSVCEBA-UHFFFAOYSA-N +COMPOUNDCLASS: CSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1225.862854 999 +303.232954 50 +255.232954 50 + +NAME: SG 27:1;O;Hex;PA 32:0 +PRECURSORMZ: 1196.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C68H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: NXMCVIAGVDODGT-UHFFFAOYSA-N +COMPOUNDCLASS: CSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1196.903956 20 +811.533106 50 +551.503387 999 +369.351578 20 + +NAME: SG 27:1;O;Hex;PA 36:4 +PRECURSORMZ: 1244.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C72H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: JSLHSXKCSVCEBA-UHFFFAOYSA-N +COMPOUNDCLASS: CSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1244.903956 20 +859.533106 50 +599.503387 999 +369.351578 20 + +NAME: SG 27:1;O;Hex;PA 40:8 +PRECURSORMZ: 1292.904 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C76H123O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: WHADYIFVMRJTTI-UHFFFAOYSA-N +COMPOUNDCLASS: CSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1292.903956 20 +907.533106 50 +647.503387 999 +369.351578 20 + +NAME: SE 24:1;O4/18:1 +PRECURSORMZ: 655.5307 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H72O5 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: SETZXCDZKDISRM-UHFFFAOYSA-N +COMPOUNDCLASS: DCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +655.530699 999 +373.274819 50 +281.248604 50 + +NAME: SE 24:1;O4/18:1;O +PRECURSORMZ: 671.5256 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H72O6 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: SNEKKBMAVLHUIL-UHFFFAOYSA-N +COMPOUNDCLASS: DCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +671.525614 999 +373.274819 100 +297.243519 50 +279.232954 50 + +NAME: SE 24:1;O4/18:1 +PRECURSORMZ: 674.5718 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H72O5 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: SETZXCDZKDISRM-UHFFFAOYSA-N +COMPOUNDCLASS: DCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +674.571801 50 +357.278807 999 + +NAME: SE 24:1;O4/18:1;O +PRECURSORMZ: 690.5667 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H72O6 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: SNEKKBMAVLHUIL-UHFFFAOYSA-N +COMPOUNDCLASS: DCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +690.566716 50 +357.278807 999 + +NAME: SE 28:4/18:1 +PRECURSORMZ: 659.5762 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C46H74O2 +SMILES: O=C(OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: BQQDVWVYMCDTIT-UHFFFAOYSA-N +COMPOUNDCLASS: DEGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +659.576158 200 +377.320278 999 + +NAME: SE 28:4/18:1 +PRECURSORMZ: 681.5581 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C46H74O2 +SMILES: O=C(OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: BQQDVWVYMCDTIT-UHFFFAOYSA-N +COMPOUNDCLASS: DEGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +681.558102 200 +377.320278 999 + +NAME: SE 28:4/18:1 +PRECURSORMZ: 676.6027 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C46H74O2 +SMILES: O=C(OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: BQQDVWVYMCDTIT-UHFFFAOYSA-N +COMPOUNDCLASS: DEGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +676.602707 5 +659.576158 10 +377.320278 999 + +NAME: SE 27:2/18:1 +PRECURSORMZ: 649.5918 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C45H76O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: TZIBSSODYIYCPE-UHFFFAOYSA-N +COMPOUNDCLASS: DSMSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +649.591808 200 +367.335928 999 + +NAME: SE 27:2/18:1 +PRECURSORMZ: 671.5738 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C45H76O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: TZIBSSODYIYCPE-UHFFFAOYSA-N +COMPOUNDCLASS: DSMSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +671.573752 200 +367.335928 999 + +NAME: SE 27:2/18:1 +PRECURSORMZ: 666.6184 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C45H76O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: TZIBSSODYIYCPE-UHFFFAOYSA-N +COMPOUNDCLASS: DSMSE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +666.618357 5 +649.591808 10 +367.335928 999 + +NAME: SE 28:3/18:1 +PRECURSORMZ: 661.5918 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C46H76O2 +SMILES: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: VVZNLLXLOKRQPH-UHFFFAOYSA-N +COMPOUNDCLASS: EGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +661.591808 200 +379.335928 999 + +NAME: SE 28:3/18:1 +PRECURSORMZ: 683.5738 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C46H76O2 +SMILES: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: VVZNLLXLOKRQPH-UHFFFAOYSA-N +COMPOUNDCLASS: EGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +683.573752 200 +379.335928 999 + +NAME: SE 28:3/18:1 +PRECURSORMZ: 678.6184 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C46H76O2 +SMILES: O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: VVZNLLXLOKRQPH-UHFFFAOYSA-N +COMPOUNDCLASS: EGSE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +678.618357 5 +661.591808 10 +379.335928 999 + +NAME: BA 24:1;O4;G/18:1 +PRECURSORMZ: 712.5522 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H75NO6 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: LWLWVWINOLJQLT-UHFFFAOYSA-N +COMPOUNDCLASS: GDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +712.552163 999 +430.296282 50 +281.248604 50 + +NAME: BA 24:1;O4;G/18:1;O +PRECURSORMZ: 728.5471 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H75NO7 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: QMIQGIOHBIBCEG-UHFFFAOYSA-N +COMPOUNDCLASS: GDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +728.547077 999 +430.296282 100 +297.243519 50 +279.232954 50 + +NAME: BA 24:1;O4;G/18:1 +PRECURSORMZ: 731.5933 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H75NO6 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: LWLWVWINOLJQLT-UHFFFAOYSA-N +COMPOUNDCLASS: GDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +731.593265 50 +414.300271 999 + +NAME: BA 24:1;O4;G/18:1;O +PRECURSORMZ: 747.5882 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H75NO7 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: QMIQGIOHBIBCEG-UHFFFAOYSA-N +COMPOUNDCLASS: GDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +747.588179 50 +414.300271 999 + +NAME: BA 24:1;O3;G/18:1 +PRECURSORMZ: 696.5572 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H75NO5 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MREQSCGETRXRPD-UHFFFAOYSA-N +COMPOUNDCLASS: GLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +696.557248 999 +414.301368 50 +281.248604 50 + +NAME: BA 24:1;O3;G/18:1;O +PRECURSORMZ: 712.5522 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H75NO6 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: JFFYGTLVADKIAP-UHFFFAOYSA-N +COMPOUNDCLASS: GLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +712.552163 999 +414.301368 100 +297.243519 50 +279.232954 50 + +NAME: BA 24:1;O3;G/18:1 +PRECURSORMZ: 715.5984 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H75NO5 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MREQSCGETRXRPD-UHFFFAOYSA-N +COMPOUNDCLASS: GLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +715.59835 50 +416.315921 999 + +NAME: BA 24:1;O3;G/18:1;O +PRECURSORMZ: 731.5933 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H75NO6 +SMILES: O=C(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: JFFYGTLVADKIAP-UHFFFAOYSA-N +COMPOUNDCLASS: GLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +731.593265 50 +416.315921 999 + +NAME: SE 24:2;O5/18:1 +PRECURSORMZ: 669.51 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H70O6 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: NCEJVYXICVWJLU-UHFFFAOYSA-N +COMPOUNDCLASS: KDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +669.509964 999 +387.254083 50 +281.248604 50 + +NAME: SE 24:2;O5/18:1;O +PRECURSORMZ: 685.5049 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H70O7 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: BZLUVSIUKDJNSD-UHFFFAOYSA-N +COMPOUNDCLASS: KDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +685.504878 999 +387.254083 100 +297.243519 50 +279.232954 50 + +NAME: SE 24:2;O5/18:1 +PRECURSORMZ: 688.5511 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H70O6 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: NCEJVYXICVWJLU-UHFFFAOYSA-N +COMPOUNDCLASS: KDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +688.551066 50 +371.258071 999 + +NAME: SE 24:2;O5/18:1;O +PRECURSORMZ: 704.546 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H70O7 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CC(O)C12C +INCHIKEY: BZLUVSIUKDJNSD-UHFFFAOYSA-N +COMPOUNDCLASS: KDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +704.54598 50 +371.258071 999 + +NAME: SE 24:2;O4/18:1 +PRECURSORMZ: 653.515 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H70O5 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: IKHGQTAHIWIDQT-UHFFFAOYSA-N +COMPOUNDCLASS: KLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +653.515049 999 +371.259169 50 +281.248604 50 + +NAME: SE 24:2;O4/18:1;O +PRECURSORMZ: 669.51 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H70O6 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MWAJJRMNVXVVMT-UHFFFAOYSA-N +COMPOUNDCLASS: KLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +669.509964 999 +371.259169 100 +297.243519 50 +279.232954 50 + +NAME: SE 24:2;O4/18:1 +PRECURSORMZ: 672.5562 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H70O5 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: IKHGQTAHIWIDQT-UHFFFAOYSA-N +COMPOUNDCLASS: KLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +672.556151 50 +373.273721 999 + +NAME: SE 24:2;O4/18:1;O +PRECURSORMZ: 688.5511 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H70O6 +SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MWAJJRMNVXVVMT-UHFFFAOYSA-N +COMPOUNDCLASS: KLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +688.551066 50 +373.273721 999 + +NAME: SE 24:1;O3/18:1 +PRECURSORMZ: 639.5358 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H72O4 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: HKOCXXKQEOIOGO-UHFFFAOYSA-N +COMPOUNDCLASS: LCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +639.535784 999 +357.279904 50 +281.248604 50 + +NAME: SE 24:1;O3/18:1;O +PRECURSORMZ: 655.5307 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C42H72O5 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MVYUXCKILXAUBN-UHFFFAOYSA-N +COMPOUNDCLASS: LCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +655.530699 999 +357.279904 100 +297.243519 50 +279.232954 50 + +NAME: SE 24:1;O3/18:1 +PRECURSORMZ: 658.5769 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H72O4 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCCC=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: HKOCXXKQEOIOGO-UHFFFAOYSA-N +COMPOUNDCLASS: LCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +658.576886 50 +359.294457 999 + +NAME: SE 24:1;O3/18:1;O +PRECURSORMZ: 674.5718 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C42H72O5 +SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(OC(=O)CCCCCCC(O)C=CCCCCCCCC)CCC4(C)C3CCC12C +INCHIKEY: MVYUXCKILXAUBN-UHFFFAOYSA-N +COMPOUNDCLASS: LCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +674.571801 50 +359.294457 999 + +NAME: SG 27:1;O;Hex +PRECURSORMZ: 593.4059 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C33H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FSMCJUNYLQOAIM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +593.405892 800 +547.400413 999 +179.056112 800 + +NAME: SG 28:2;O;Hex +PRECURSORMZ: 605.4059 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C34H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: ILUZPRRJJSFYEH-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +605.405892 800 +559.400413 999 +179.056112 800 + +NAME: SG 28:1;O;Hex +PRECURSORMZ: 607.4215 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C34H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FWNZEKQVBDXWKA-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +607.421542 800 +561.416063 999 +179.056112 800 + +NAME: SG 29:1;O;Hex +PRECURSORMZ: 621.4372 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C35H60O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: NPJICTMALKLTFW-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +621.437192 800 +575.431713 999 +179.056112 800 + +NAME: SG 29:2;O;Hex +PRECURSORMZ: 619.4215 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C35H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: VWDLOXMZIGUBKM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +619.421542 800 +573.416063 999 +179.056112 800 + +NAME: SG 27:0;O;Hex +PRECURSORMZ: 595.4215 +PRECURSORTYPE: [M+HCOO]- +IONMODE: Negative +FORMULA: C33H58O6 +SMILES: OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: WCKMVARSQFCTKY-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +595.421542 800 +549.416063 999 +179.056112 800 + +NAME: SG 27:1;O;Hex +PRECURSORMZ: 607.4215 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C33H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FSMCJUNYLQOAIM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +607.421542 800 +547.400413 999 +179.056112 800 + +NAME: SG 28:2;O;Hex +PRECURSORMZ: 619.4215 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: ILUZPRRJJSFYEH-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +619.421542 800 +559.400413 999 +179.056112 800 + +NAME: SG 28:1;O;Hex +PRECURSORMZ: 621.4372 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C34H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FWNZEKQVBDXWKA-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +621.437192 800 +561.416063 999 +179.056112 800 + +NAME: SG 29:1;O;Hex +PRECURSORMZ: 635.4528 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C35H60O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: NPJICTMALKLTFW-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +635.452843 800 +575.431713 999 +179.056112 800 + +NAME: SG 29:2;O;Hex +PRECURSORMZ: 633.4372 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C35H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: VWDLOXMZIGUBKM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +633.437192 800 +573.416063 999 +179.056112 800 + +NAME: SG 27:0;O;Hex +PRECURSORMZ: 609.4372 +PRECURSORTYPE: [M+CH3COO]- +IONMODE: Negative +FORMULA: C33H58O6 +SMILES: OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: WCKMVARSQFCTKY-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +609.437192 800 +549.416063 999 +179.056112 800 + +NAME: SG 27:1;O;Hex +PRECURSORMZ: 566.4415 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C33H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FSMCJUNYLQOAIM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +566.441515 5 +369.351578 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SG 28:2;O;Hex +PRECURSORMZ: 578.4415 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C34H56O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: ILUZPRRJJSFYEH-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +578.441515 5 +381.351578 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SG 28:1;O;Hex +PRECURSORMZ: 580.4572 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C34H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FWNZEKQVBDXWKA-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +580.457165 5 +383.367228 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SG 29:1;O;Hex +PRECURSORMZ: 594.4728 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C35H60O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: NPJICTMALKLTFW-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +594.472815 5 +397.382878 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SG 29:2;O;Hex +PRECURSORMZ: 592.4572 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C35H58O6 +SMILES: OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: VWDLOXMZIGUBKM-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +592.457165 5 +395.367228 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SG 27:0;O;Hex +PRECURSORMZ: 568.4572 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C33H58O6 +SMILES: OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: WCKMVARSQFCTKY-UHFFFAOYSA-N +COMPOUNDCLASS: SHex +RETENTIONTIME: +COMMENT: +Num Peaks: 6 +568.457165 5 +371.367228 999 +175.148127 50 +161.132477 50 +147.116827 50 +135.116827 50 + +NAME: SE 29:1/18:1 +PRECURSORMZ: 696.6653 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C47H82O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: YVDXIVLWTCSVDW-UHFFFAOYSA-N +COMPOUNDCLASS: SISE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +696.665307 100 +397.382878 999 + +NAME: SG 29:1;O;Hex;LPA 18:1 +PRECURSORMZ: 993.6801 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C56H99O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NEJYAXZPLKMNHD-UHFFFAOYSA-N +COMPOUNDCLASS: SISLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +993.680139 999 +418.248974 50 +281.248604 150 + +NAME: SG 29:1;O;Hex;LPA 18:1 +PRECURSORMZ: 1012.7212 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C56H99O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: NEJYAXZPLKMNHD-UHFFFAOYSA-N +COMPOUNDCLASS: SISLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1012.721241 5 +581.308525 300 +339.289371 999 + +NAME: SG 29:1;O;Hex;PA 16:0_20:4 +PRECURSORMZ: 1253.8942 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C74H127O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: NZQSMCUZWFDKFW-UHFFFAOYSA-N +COMPOUNDCLASS: SISPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1253.894154 999 +303.232954 50 +255.232954 50 + +NAME: SG 29:1;O;Hex;PA 32:0 +PRECURSORMZ: 1224.9353 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C70H127O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: AOMGSIJMJOMTAY-UHFFFAOYSA-N +COMPOUNDCLASS: SISPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1224.935256 20 +811.533106 50 +551.503387 999 +397.382878 20 + +NAME: SG 29:1;O;Hex;PA 36:4 +PRECURSORMZ: 1272.9353 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C74H127O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: NZQSMCUZWFDKFW-UHFFFAOYSA-N +COMPOUNDCLASS: SISPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1272.935256 20 +859.533106 50 +599.503387 999 +397.382878 20 + +NAME: SG 29:1;O;Hex;PA 40:8 +PRECURSORMZ: 1320.9353 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C78H127O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: PVMBEKRHEWALCM-UHFFFAOYSA-N +COMPOUNDCLASS: SISPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1320.935256 20 +907.533106 50 +647.503387 999 +397.382878 20 + +NAME: SG 27:1;O;Hex;PE +PRECURSORMZ: 689.45 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C35H62NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: VBUOLBIAQBHPMZ-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +689.450045 100 +369.351578 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: SG 28:2;O;Hex;PE +PRECURSORMZ: 701.45 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C36H62NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: UQKUYJKDOQGVPC-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +701.450045 100 +381.351578 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: SG 28:1;O;Hex;PE +PRECURSORMZ: 703.4657 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C36H64NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: FFKNKOULRBHNHF-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +703.465695 100 +383.367228 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: SG 29:1;O;Hex;PE +PRECURSORMZ: 717.4813 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H66NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: CBEQBCFOTHXZQR-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +717.481345 100 +397.382878 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: SG 29:2;O;Hex;PE +PRECURSORMZ: 715.4657 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H64NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: MYFIMWZCIBXKQY-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +715.465695 100 +395.367228 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: SG 27:0;O;Hex;PE +PRECURSORMZ: 691.4657 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C35H64NO9P +SMILES: O=P(O)(OCCN)OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: ZDPAZMHFXXLGRF-UHFFFAOYSA-N +COMPOUNDCLASS: SPEHex +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +691.465695 100 +371.367228 999 +304.079194 750 +286.06863 950 +142.026371 700 + +NAME: ST 27:1;O;PE +PRECURSORMZ: 508.3561 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H52NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: IUVKBFKYOIESKA-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +508.356119 700 +140.011818 999 +78.959054 400 + +NAME: ST 28:2;O;PE +PRECURSORMZ: 520.3561 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C30H52NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: WUUABIZBHINAOM-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +520.356119 700 +140.011818 999 +78.959054 400 + +NAME: ST 28:1;O;PE +PRECURSORMZ: 522.3718 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C30H54NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: UFTJLGQQGUXQGR-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +522.371769 700 +140.011818 999 +78.959054 400 + +NAME: ST 29:1;O;PE +PRECURSORMZ: 536.3874 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C31H56NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: BMDUHXTUWYETKJ-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +536.387419 700 +140.011818 999 +78.959054 400 + +NAME: ST 29:2;O;PE +PRECURSORMZ: 534.3718 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C31H54NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: GAAPZBKWTRZNPR-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +534.371769 700 +140.011818 999 +78.959054 400 + +NAME: ST 27:0;O;PE +PRECURSORMZ: 510.3718 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H54NO4P +SMILES: O=P(O)(OCCN)OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: UJDHYBJGRWUQIJ-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +510.371769 700 +140.011818 999 +78.959054 400 + +NAME: ST 27:1;O;PE +PRECURSORMZ: 510.3707 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C29H52NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: IUVKBFKYOIESKA-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +510.370672 200 +369.351578 600 +142.026371 999 + +NAME: ST 28:2;O;PE +PRECURSORMZ: 522.3707 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C30H52NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: WUUABIZBHINAOM-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +522.370672 200 +381.351578 600 +142.026371 999 + +NAME: ST 28:1;O;PE +PRECURSORMZ: 524.3863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C30H54NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: UFTJLGQQGUXQGR-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +524.386322 200 +383.367228 600 +142.026371 999 + +NAME: ST 29:1;O;PE +PRECURSORMZ: 538.402 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C31H56NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: BMDUHXTUWYETKJ-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +538.401972 200 +397.382878 600 +142.026371 999 + +NAME: ST 29:2;O;PE +PRECURSORMZ: 536.3863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C31H54NO4P +SMILES: O=P(O)(OCCN)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: GAAPZBKWTRZNPR-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +536.386322 200 +395.367228 600 +142.026371 999 + +NAME: ST 27:0;O;PE +PRECURSORMZ: 512.3863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C29H54NO4P +SMILES: O=P(O)(OCCN)OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: UJDHYBJGRWUQIJ-UHFFFAOYSA-N +COMPOUNDCLASS: SPE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +512.386322 200 +371.367228 600 +142.026371 999 + +NAME: SG 27:1;O;Hex;PG +PRECURSORMZ: 701.4035 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H63O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: IGVRTKHQMULYKF-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +701.403523 999 +315.048657 50 +152.995834 300 + +NAME: SG 28:2;O;Hex;PG +PRECURSORMZ: 713.4035 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C37H63O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: JESRMLUYIZHBMB-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +713.403523 999 +315.048657 50 +152.995834 300 + +NAME: SG 28:1;O;Hex;PG +PRECURSORMZ: 715.4192 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C37H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: XCDSOZCIHPYXDK-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +715.419173 999 +315.048657 50 +152.995834 300 + +NAME: SG 29:1;O;Hex;PG +PRECURSORMZ: 729.4348 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H67O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: PCUYZABFXDRIDB-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +729.434823 999 +315.048657 50 +152.995834 300 + +NAME: SG 29:2;O;Hex;PG +PRECURSORMZ: 727.4192 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C38H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: LKRHMIOTRWXNDG-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +727.419173 999 +315.048657 50 +152.995834 300 + +NAME: SG 27:0;O;Hex;PG +PRECURSORMZ: 703.4192 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C36H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: ISADNNGNVDRIJR-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +703.419173 999 +315.048657 50 +152.995834 300 + +NAME: SG 27:1;O;Hex;PG +PRECURSORMZ: 720.4446 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C36H63O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCCC(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: IGVRTKHQMULYKF-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +720.444625 5 +369.351578 600 +317.06321 650 +173.020951 999 + +NAME: SG 28:2;O;Hex;PG +PRECURSORMZ: 732.4446 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H63O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(C)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: JESRMLUYIZHBMB-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +732.444625 5 +381.351578 600 +317.06321 650 +173.020951 999 + +NAME: SG 28:1;O;Hex;PG +PRECURSORMZ: 734.4603 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C37H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(C)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: XCDSOZCIHPYXDK-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +734.460275 5 +383.367228 600 +317.06321 650 +173.020951 999 + +NAME: SG 29:1;O;Hex;PG +PRECURSORMZ: 748.4759 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C38H67O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C)CCC(CC)C(C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: PCUYZABFXDRIDB-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +748.475925 5 +397.382878 600 +317.06321 650 +173.020951 999 + +NAME: SG 29:2;O;Hex;PG +PRECURSORMZ: 746.4603 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C38H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O +INCHIKEY: LKRHMIOTRWXNDG-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +746.460275 5 +395.367228 600 +317.06321 650 +173.020951 999 + +NAME: SG 27:0;O;Hex;PG +PRECURSORMZ: 722.4603 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C36H65O11P +SMILES: O=P(O)(OCC(O)CO)OCC1OC(OC2CCC3(C)C(CCC4C5CCC(C(C)CCCC(C)C)C5(C)CCC43)C2)C(O)C(O)C1O +INCHIKEY: ISADNNGNVDRIJR-UHFFFAOYSA-N +COMPOUNDCLASS: SPGHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +722.460275 5 +371.367228 600 +317.06321 650 +173.020951 999 + +NAME: ST 27:1;O;S +PRECURSORMZ: 465.3044 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H46O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: BHYOQNUELFTYRT-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +465.304405 999 +96.960103 100 + +NAME: ST 28:2;O;S +PRECURSORMZ: 477.3044 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H46O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: FOEFJGLJLQXUDF-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +477.304405 999 +96.960103 100 + +NAME: ST 28:1;O;S +PRECURSORMZ: 479.3201 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C28H48O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: NNLNVKVMYKIRMN-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +479.320055 999 +96.960103 100 + +NAME: ST 29:1;O;S +PRECURSORMZ: 493.3357 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H50O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: IPVNPUHVCZJVOI-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +493.335705 999 +96.960103 100 + +NAME: ST 29:2;O;S +PRECURSORMZ: 491.3201 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C29H48O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: WXMRLOQHICRRPA-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +491.320055 999 +96.960103 100 + +NAME: ST 27:0;O;S +PRECURSORMZ: 467.3201 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C27H48O4S +SMILES: O=S(=O)(O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: CBBTWAWCVXJVTL-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +467.320055 999 +96.960103 100 + +NAME: ST 27:1;O;S +PRECURSORMZ: 484.3455 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H46O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: BHYOQNUELFTYRT-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +484.345507 5 +369.351578 999 + +NAME: ST 28:2;O;S +PRECURSORMZ: 496.3455 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H46O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: FOEFJGLJLQXUDF-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +496.345507 5 +381.351578 999 + +NAME: ST 28:1;O;S +PRECURSORMZ: 498.3612 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H48O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: NNLNVKVMYKIRMN-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +498.361157 5 +383.367228 999 + +NAME: ST 29:1;O;S +PRECURSORMZ: 512.3768 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C29H50O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: IPVNPUHVCZJVOI-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +512.376807 5 +397.382878 999 + +NAME: ST 29:2;O;S +PRECURSORMZ: 510.3612 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C29H48O4S +SMILES: O=S(=O)(O)OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: WXMRLOQHICRRPA-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +510.361157 5 +395.367228 999 + +NAME: ST 27:0;O;S +PRECURSORMZ: 486.3612 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H48O4S +SMILES: O=S(=O)(O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: CBBTWAWCVXJVTL-UHFFFAOYSA-N +COMPOUNDCLASS: SSulfate +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +486.361157 5 +371.367228 999 + +NAME: SE 29:2/18:1 +PRECURSORMZ: 694.6497 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C47H80O2 +SMILES: O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1)CCCCCCCC=CCCCCCCCC +INCHIKEY: FBQNVDGEJMFTTK-UHFFFAOYSA-N +COMPOUNDCLASS: STSE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +694.649657 100 +395.367228 999 + +NAME: SG 29:2;O;Hex;LPA 18:1 +PRECURSORMZ: 991.6645 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C56H97O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HVHHYDQBQSZWIN-UHFFFAOYSA-N +COMPOUNDCLASS: STSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +991.664489 999 +418.248974 50 +281.248604 150 + +NAME: SG 29:2;O;Hex;LPA 18:1 +PRECURSORMZ: 1010.7056 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C56H97O12P +SMILES: O=C(OC(CO)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCC=CCCCCCCCC +INCHIKEY: HVHHYDQBQSZWIN-UHFFFAOYSA-N +COMPOUNDCLASS: STSLPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1010.705591 5 +581.308525 300 +339.289371 999 + +NAME: SG 29:2;O;Hex;PA 16:0_20:4 +PRECURSORMZ: 1251.8785 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C74H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: RPGQXYPLIHSXEP-UHFFFAOYSA-N +COMPOUNDCLASS: STSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +1251.878504 999 +303.232954 50 +255.232954 50 + +NAME: SG 29:2;O;Hex;PA 32:0 +PRECURSORMZ: 1222.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C70H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: UWCSGNAMRZJZSW-UHFFFAOYSA-N +COMPOUNDCLASS: STSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1222.919606 20 +811.533106 50 +551.503387 999 +395.367228 20 + +NAME: SG 29:2;O;Hex;PA 36:4 +PRECURSORMZ: 1270.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C74H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCCCCCCCCCC +INCHIKEY: RPGQXYPLIHSXEP-UHFFFAOYSA-N +COMPOUNDCLASS: STSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1270.919606 20 +859.533106 50 +599.503387 999 +395.367228 20 + +NAME: SG 29:2;O;Hex;PA 40:8 +PRECURSORMZ: 1318.9196 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C78H125O13P +SMILES: O=C(OCC(OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC1OC(OC2CC3=CCC4C(CCC5(C)C(CCC45)C(C=CC(CC)C(C)C)C)C3(C)CC2)C(O)C(O)C1O)CCCCCCC=CCC=CCC=CCC=CCC +INCHIKEY: UGSNXILDBOJZNE-UHFFFAOYSA-N +COMPOUNDCLASS: STSPHex +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +1318.919606 20 +907.533106 50 +647.503387 999 +395.367228 20 + +NAME: ST 27:1;O +PRECURSORMZ: 369.3516 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C27H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: HVYWMOMLDIMFJA-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +369.351578 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 28:2;O +PRECURSORMZ: 381.3516 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C28H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: OILXMJHPFNGGTO-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +381.351578 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 28:1;O +PRECURSORMZ: 383.3672 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C28H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: SGNBVLSWZMBQTH-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +383.367228 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 29:1;O +PRECURSORMZ: 397.3829 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C29H50O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: KZJWDPNRJALLNS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +397.382878 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 29:2;O +PRECURSORMZ: 395.3672 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C29H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: HCXVJBMSMIARIN-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +395.367228 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 27:0;O +PRECURSORMZ: 371.3672 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C27H48O +SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: QYIXCDOBOSTCEI-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +371.367228 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 28:3;O +PRECURSORMZ: 379.3359 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C28H44O +SMILES: OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: DNVPQKQSNYMLRS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +379.335928 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 28:4;O +PRECURSORMZ: 377.3203 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C28H42O +SMILES: OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: QSVJYFLQYMVBDR-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +377.320278 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 27:2;O +PRECURSORMZ: 367.3359 +PRECURSORTYPE: [M+H-H2O]+ +IONMODE: Positive +FORMULA: C27H44O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1 +INCHIKEY: AVSXSVCZWQODGV-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 5 +367.335928 999 +175.148127 200 +161.132477 200 +147.116827 200 +135.116827 200 + +NAME: ST 27:1;O +PRECURSORMZ: 387.3621 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: HVYWMOMLDIMFJA-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +387.362143 999 +369.351578 999 + +NAME: ST 28:2;O +PRECURSORMZ: 399.3621 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: OILXMJHPFNGGTO-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +399.362143 999 +381.351578 999 + +NAME: ST 28:1;O +PRECURSORMZ: 401.3778 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: SGNBVLSWZMBQTH-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +401.377793 999 +383.367228 999 + +NAME: ST 29:1;O +PRECURSORMZ: 415.3934 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C29H50O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: KZJWDPNRJALLNS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +415.393443 999 +397.382878 999 + +NAME: ST 29:2;O +PRECURSORMZ: 413.3778 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C29H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: HCXVJBMSMIARIN-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +413.377793 999 +395.367228 999 + +NAME: ST 27:0;O +PRECURSORMZ: 389.3778 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H48O +SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: QYIXCDOBOSTCEI-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +389.377793 999 +371.367228 999 + +NAME: ST 28:3;O +PRECURSORMZ: 397.3465 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H44O +SMILES: OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: DNVPQKQSNYMLRS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +397.346492 999 +379.335928 999 + +NAME: ST 28:4;O +PRECURSORMZ: 395.3308 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C28H42O +SMILES: OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: QSVJYFLQYMVBDR-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +395.330842 999 +377.320278 999 + +NAME: ST 27:2;O +PRECURSORMZ: 385.3465 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +FORMULA: C27H44O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1 +INCHIKEY: AVSXSVCZWQODGV-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +385.346492 999 +367.335928 999 + +NAME: ST 27:1;O +PRECURSORMZ: 409.3441 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C27H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: HVYWMOMLDIMFJA-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +409.344087 999 +391.333522 999 + +NAME: ST 28:2;O +PRECURSORMZ: 421.3441 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C28H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: OILXMJHPFNGGTO-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +421.344087 999 +403.333522 999 + +NAME: ST 28:1;O +PRECURSORMZ: 423.3597 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C28H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: SGNBVLSWZMBQTH-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +423.359737 999 +405.349172 999 + +NAME: ST 29:1;O +PRECURSORMZ: 437.3754 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C29H50O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: KZJWDPNRJALLNS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +437.375387 999 +419.364822 999 + +NAME: ST 29:2;O +PRECURSORMZ: 435.3597 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C29H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: HCXVJBMSMIARIN-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +435.359737 999 +417.349172 999 + +NAME: ST 27:0;O +PRECURSORMZ: 411.3597 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C27H48O +SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: QYIXCDOBOSTCEI-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +411.359737 999 +393.349172 999 + +NAME: ST 28:3;O +PRECURSORMZ: 419.3284 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C28H44O +SMILES: OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: DNVPQKQSNYMLRS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +419.328437 999 +401.317872 999 + +NAME: ST 28:4;O +PRECURSORMZ: 417.3128 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C28H42O +SMILES: OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: QSVJYFLQYMVBDR-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +417.312787 999 +399.302222 999 + +NAME: ST 27:2;O +PRECURSORMZ: 407.3284 +PRECURSORTYPE: [M+Na]+ +IONMODE: Positive +FORMULA: C27H44O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1 +INCHIKEY: AVSXSVCZWQODGV-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +407.328437 999 +389.317872 999 + +NAME: ST 27:1;O +PRECURSORMZ: 404.3887 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 +INCHIKEY: HVYWMOMLDIMFJA-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +404.388692 5 +387.362143 999 +369.351578 999 + +NAME: ST 28:2;O +PRECURSORMZ: 416.3887 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H46O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: OILXMJHPFNGGTO-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +416.388692 5 +399.362143 999 +381.351578 999 + +NAME: ST 28:1;O +PRECURSORMZ: 418.4043 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(C)C(C)C)C2(C)CC1 +INCHIKEY: SGNBVLSWZMBQTH-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +418.404342 5 +401.377793 999 +383.367228 999 + +NAME: ST 29:1;O +PRECURSORMZ: 432.42 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C29H50O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 +INCHIKEY: KZJWDPNRJALLNS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +432.419992 5 +415.393443 999 +397.382878 999 + +NAME: ST 29:2;O +PRECURSORMZ: 430.4043 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C29H48O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C=CC(CC)C(C)C)C)C2(C)CC1 +INCHIKEY: HCXVJBMSMIARIN-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +430.404342 5 +413.377793 999 +395.367228 999 + +NAME: ST 27:0;O +PRECURSORMZ: 406.4043 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H48O +SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 +INCHIKEY: QYIXCDOBOSTCEI-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +406.404342 5 +389.377793 999 +371.367228 999 + +NAME: ST 28:3;O +PRECURSORMZ: 414.373 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H44O +SMILES: OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: DNVPQKQSNYMLRS-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +414.373042 5 +397.346492 999 +379.335928 999 + +NAME: ST 28:4;O +PRECURSORMZ: 412.3574 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C28H42O +SMILES: OC1CC2=CC=C3C(=CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1 +INCHIKEY: QSVJYFLQYMVBDR-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +412.357392 5 +395.330842 999 +377.320278 999 + +NAME: ST 27:2;O +PRECURSORMZ: 402.373 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C27H44O +SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC=C(C)C)C2(C)CC1 +INCHIKEY: AVSXSVCZWQODGV-UHFFFAOYSA-N +COMPOUNDCLASS: ST +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +402.373042 5 +385.346492 999 +367.335928 999 + +NAME: BA 24:1;O4;T/18:1 +PRECURSORMZ: 762.5348 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO7S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)C(O)CC32)C1)CCCCCCCC=CCCCCCCCC +INCHIKEY: GKTXYIDGEXVIIP-UHFFFAOYSA-N +COMPOUNDCLASS: TDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +762.534798 999 +480.278918 50 +281.248604 50 + +NAME: BA 24:1;O4;T/18:1;O +PRECURSORMZ: 778.5297 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO8S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)C(O)CC32)C1)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: WGRLBXMFRJMJCS-UHFFFAOYSA-N +COMPOUNDCLASS: TDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +778.529713 999 +480.278918 100 +297.243519 50 +279.232954 50 + +NAME: BA 24:1;O4;T/18:1 +PRECURSORMZ: 781.5759 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H77NO7S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)C(O)CC32)C1)CCCCCCCC=CCCCCCCCC +INCHIKEY: GKTXYIDGEXVIIP-UHFFFAOYSA-N +COMPOUNDCLASS: TDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +781.5759 50 +464.282906 999 + +NAME: BA 24:1;O4;T/18:1;O +PRECURSORMZ: 797.5708 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H77NO8S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)C(O)CC32)C1)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: WGRLBXMFRJMJCS-UHFFFAOYSA-N +COMPOUNDCLASS: TDCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +797.570815 50 +464.282906 999 + +NAME: BA 24:1;O3;T/18:1 +PRECURSORMZ: 746.5399 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO6S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)CCC32)C1)CCCCCCCC=CCCCCCCCC +INCHIKEY: NWLXGBDGAMHBMI-UHFFFAOYSA-N +COMPOUNDCLASS: TLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 3 +746.539884 999 +464.284003 50 +281.248604 50 + +NAME: BA 24:1;O3;T/18:1;O +PRECURSORMZ: 762.5348 +PRECURSORTYPE: [M-H]- +IONMODE: Negative +FORMULA: C44H77NO7S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)CCC32)C1)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: LPOCPTTWESEVEE-UHFFFAOYSA-N +COMPOUNDCLASS: TLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 4 +762.534798 999 +464.284003 100 +297.243519 50 +279.232954 50 + +NAME: BA 24:1;O3;T/18:1 +PRECURSORMZ: 765.581 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H77NO6S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)CCC32)C1)CCCCCCCC=CCCCCCCCC +INCHIKEY: NWLXGBDGAMHBMI-UHFFFAOYSA-N +COMPOUNDCLASS: TLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +765.580986 50 +466.298556 999 + +NAME: BA 24:1;O3;T/18:1;O +PRECURSORMZ: 781.5759 +PRECURSORTYPE: [M+NH4]+ +IONMODE: Positive +FORMULA: C44H77NO7S +SMILES: O=C(OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(=O)(=O)O)C4(C)CCC32)C1)CCCCCCC(O)C=CCCCCCCCC +INCHIKEY: LPOCPTTWESEVEE-UHFFFAOYSA-N +COMPOUNDCLASS: TLCAE +RETENTIONTIME: +COMMENT: +Num Peaks: 2 +781.5759 50 +466.298556 999 + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTypeGeneratorTests.cs b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTypeGeneratorTests.cs new file mode 100644 index 000000000..29785b5f6 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/LipidSpectrumGeneratorTypeGeneratorTests.cs @@ -0,0 +1,921 @@ +using CompMs.Common.Components; +using CompMs.Common.Enum; +using CompMs.Common.Parser; +using System.Reflection.Emit; +using System.Runtime.ConstrainedExecution; + +namespace CompMs.Common.Lipidomics.SourceGenerator.Tests; + +[TestClass] +public class LipidSpectrumGeneratorTypeGeneratorTests +{ + [DataTestMethod] + [DynamicData(nameof(GetTestDataGP), DynamicDataSourceType.Method)] + public void GenreratedGeneratorTestGP(MoleculeMsReference reference, ILipid lipid) + { + var spectrum = new List(); + if (lipid is not null) + { + switch (lipid.LipidClass) + { + // GP + case LbmClass.PC: + var generatorPc = new PCCidLipidSpectrumGenerator(); + spectrum = generatorPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PE: + var generatorPe = new PECidLipidSpectrumGenerator(); + spectrum = generatorPe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PG: + var generatorPg = new PGCidLipidSpectrumGenerator(); + spectrum = generatorPg.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PI: + var generatorPi = new PICidLipidSpectrumGenerator(); + spectrum = generatorPi.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PS: + var generatorPs = new PSCidLipidSpectrumGenerator(); + spectrum = generatorPs.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PC_d5: + var generatorPc_d5 = new PC_d5CidLipidSpectrumGenerator(); + spectrum = generatorPc_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PE_d5: + var generatorPe_d5 = new PE_d5CidLipidSpectrumGenerator(); + spectrum = generatorPe_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PG_d5: + var generatorPg_d5 = new PG_d5CidLipidSpectrumGenerator(); + spectrum = generatorPg_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PI_d5: + var generatorPi_d5 = new PI_d5CidLipidSpectrumGenerator(); + spectrum = generatorPi_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PS_d5: + var generatorPs_d5 = new PS_d5CidLipidSpectrumGenerator(); + spectrum = generatorPs_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PA: + var generatorPa = new PACidLipidSpectrumGenerator(); + spectrum = generatorPa.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PT: + var generatorPt = new PTCidLipidSpectrumGenerator(); + spectrum = generatorPt.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.OxPC: + var generatorOxPc = new OxPCCidLipidSpectrumGenerator(); + spectrum = generatorOxPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.OxPE: + var generatorOxPe = new OxPECidLipidSpectrumGenerator(); + spectrum = generatorOxPe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.OxPG: + var generatorOxPg = new OxPGCidLipidSpectrumGenerator(); + spectrum = generatorOxPg.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.OxPI: + var generatorOxPi = new OxPICidLipidSpectrumGenerator(); + spectrum = generatorOxPi.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.OxPS: + var generatorOxPs = new OxPSCidLipidSpectrumGenerator(); + spectrum = generatorOxPs.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPC: + if (reference.IonMode == IonMode.Positive && reference.Spectrum.Count == 4) + { + var generatorLpc = new LPC_SN1CidLipidSpectrumGenerator(); + spectrum = generatorLpc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + } + else + { + var generatorLpc = new LPCCidLipidSpectrumGenerator(); + spectrum = generatorLpc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + } + case LbmClass.LPE: + var generatorLpe = new LPECidLipidSpectrumGenerator(); + spectrum = generatorLpe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPG: + var generatorLpg = new LPGCidLipidSpectrumGenerator(); + spectrum = generatorLpg.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPI: + var generatorLpi = new LPICidLipidSpectrumGenerator(); + spectrum = generatorLpi.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPS: + var generatorLps = new LPSCidLipidSpectrumGenerator(); + spectrum = generatorLps.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPC_d5: + var generatorLpc_d5 = new LPC_d5CidLipidSpectrumGenerator(); + spectrum = generatorLpc_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPE_d5: + var generatorLpe_d5 = new LPE_d5CidLipidSpectrumGenerator(); + spectrum = generatorLpe_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPG_d5: + var generatorLpg_d5 = new LPG_d5CidLipidSpectrumGenerator(); + spectrum = generatorLpg_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPI_d5: + var generatorLpi_d5 = new LPI_d5CidLipidSpectrumGenerator(); + spectrum = generatorLpi_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPS_d5: + var generatorLps_d5 = new LPS_d5CidLipidSpectrumGenerator(); + spectrum = generatorLps_d5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LPA: + var generatorLpa = new LPACidLipidSpectrumGenerator(); + spectrum = generatorLpa.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherPC: + var generatorEtherPc = new EtherPCCidLipidSpectrumGenerator(); + spectrum = generatorEtherPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherPE: + if (lipid.Name.Contains("O-")) + { + var generatorEtherPeO = new EtherPE_OCidLipidSpectrumGenerator(); + spectrum = generatorEtherPeO.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorEtherPeP = new EtherPE_PCidLipidSpectrumGenerator(); + spectrum = generatorEtherPeP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.EtherLPC: + var generatorEtherLPc = new EtherLPCCidLipidSpectrumGenerator(); + spectrum = generatorEtherLPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherLPE: + if (lipid.Name.Contains("O-")) + { + var generatorEtherLPeO = new EtherLPE_OCidLipidSpectrumGenerator(); + spectrum = generatorEtherLPeO.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorEtherLPeP = new EtherLPE_PCidLipidSpectrumGenerator(); + spectrum = generatorEtherLPeP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.EtherPG: + var generatorEtherPg = new EtherPGCidLipidSpectrumGenerator(); + spectrum = generatorEtherPg.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherPI: + var generatorEtherPi = new EtherPICidLipidSpectrumGenerator(); + spectrum = generatorEtherPi.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherPS: + var generatorEtherPs = new EtherPSCidLipidSpectrumGenerator(); + spectrum = generatorEtherPs.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherLPG: + var generatorEtherLPg = new EtherLPGCidLipidSpectrumGenerator(); + spectrum = generatorEtherLPg.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherOxPC: + var generatorEtherOxPc = new EtherOxPCCidLipidSpectrumGenerator(); + spectrum = generatorEtherOxPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.EtherOxPE: + var generatorEtherOxPe = new EtherOxPECidLipidSpectrumGenerator(); + spectrum = generatorEtherOxPe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.bmPC: + var generatorbmPc = new bmPCCidLipidSpectrumGenerator(); + spectrum = generatorbmPc.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.MMPE: + var generatorMmpe = new MMPECidLipidSpectrumGenerator(); + spectrum = generatorMmpe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.DMPE: + var generatorDmpe = new DMPECidLipidSpectrumGenerator(); + spectrum = generatorDmpe.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PMeOH: + var generatorPMeOH = new PMeOHCidLipidSpectrumGenerator(); + spectrum = generatorPMeOH.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.PEtOH: + var generatorPEtOH = new PEtOHCidLipidSpectrumGenerator(); + spectrum = generatorPEtOH.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.BisMeLPA: + var generatorBisMeLPA = new BisMeLPACidLipidSpectrumGenerator(); + spectrum = generatorBisMeLPA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.GPNAE: + var generatorGPNAE = new GPNAECidLipidSpectrumGenerator(); + spectrum = generatorGPNAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LNAPE: + var generatorLNAPE = new LNAPECidLipidSpectrumGenerator(); + spectrum = generatorLNAPE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.LNAPS: + var generatorLNAPS = new LNAPSCidLipidSpectrumGenerator(); + spectrum = generatorLNAPS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.BMP: + var generatorBmp = new BMPCidLipidSpectrumGenerator(); + spectrum = generatorBmp.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.HBMP: + var generatorHBMP = new HBMPCidLipidSpectrumGenerator(); + spectrum = generatorHBMP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + default: + //Assert.Inconclusive("Skip"); + return; + } + } + + Console.WriteLine($"Lipid Name: {lipid?.Name.ToString() ?? "null"} {reference.AdductType.ToString() ?? "null"} {reference.CompoundClass.ToString() ?? "null"}"); + + Assert.IsNotNull(spectrum); + Assert.AreEqual(reference.Spectrum.Count, spectrum.Count); + for (int i = 0; i < spectrum.Count; i++) + { + try + { + Assert.AreEqual(reference.Spectrum[i].Mass, spectrum[i].Mass, 1e-4); + Assert.AreEqual(reference.Spectrum[i].Intensity, spectrum[i].Intensity); + } + catch (AssertFailedException ex) + { + Console.WriteLine($" Reference Mass: {reference.Spectrum[i].Mass}, Spectrum Mass: {spectrum[i].Mass}"); + Console.WriteLine($" Reference Intensity: {reference.Spectrum[i].Intensity}, Spectrum Intensity: {spectrum[i].Intensity}"); + Console.WriteLine($" Spectrum Comment: {spectrum[i].Comment}"); + throw; + } + } + } + + [DataTestMethod] + [DynamicData(nameof(GetTestDataGL), DynamicDataSourceType.Method)] + public void GenreratedGeneratorTestGL(MoleculeMsReference reference, ILipid lipid) + { + var spectrum = new List(); + if (lipid is not null) + { + switch (lipid.LipidClass) + { + //// GL + case LbmClass.MG: var generatorMG = new MGCidLipidSpectrumGenerator(); spectrum = generatorMG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.MGMG: var generatorMGMG = new MGMGCidLipidSpectrumGenerator(); spectrum = generatorMGMG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DGMG: var generatorDGMG = new DGMGCidLipidSpectrumGenerator(); spectrum = generatorDGMG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DG: var generatorDG = new DGCidLipidSpectrumGenerator(); spectrum = generatorDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DG_d5: var generatorDGd5 = new DG_d5CidLipidSpectrumGenerator(); spectrum = generatorDGd5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DGDG: var generatorDGDG = new DGDGCidLipidSpectrumGenerator(); spectrum = generatorDGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.MGDG: var generatorMGDG = new MGDGCidLipidSpectrumGenerator(); spectrum = generatorMGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SMGDG: var generatorSMGDG = new SMGDGCidLipidSpectrumGenerator(); spectrum = generatorSMGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SQDG: var generatorSQDG = new SQDGCidLipidSpectrumGenerator(); spectrum = generatorSQDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.EtherDG: var generatorEtherDG = new EtherDGCidLipidSpectrumGenerator(); spectrum = generatorEtherDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.EtherMGDG: var generatorEtherMGDG = new EtherMGDGCidLipidSpectrumGenerator(); spectrum = generatorEtherMGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.EtherDGDG: var generatorEtherDGDG = new EtherDGDGCidLipidSpectrumGenerator(); spectrum = generatorEtherDGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.EtherSMGDG: var generatorEtherSMGDG = new EtherSMGDGCidLipidSpectrumGenerator(); spectrum = generatorEtherSMGDG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DLCL: var generatorDLCL = new DLCLCidLipidSpectrumGenerator(); spectrum = generatorDLCL.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DGCC: var generatorDGCC = new DGCCCidLipidSpectrumGenerator(); spectrum = generatorDGCC.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.LDGCC: var generatorLDGCC = new LDGCCCidLipidSpectrumGenerator(); spectrum = generatorLDGCC.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DGGA: var generatorDGGA = new DGGACidLipidSpectrumGenerator(); spectrum = generatorDGGA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DGTS: var generatorDGTS = new DGTSCidLipidSpectrumGenerator(); spectrum = generatorDGTS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.LDGTS: var generatorLDGTS = new LDGTSCidLipidSpectrumGenerator(); spectrum = generatorLDGTS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.TG: var generatorTG = new TGCidLipidSpectrumGenerator(); spectrum = generatorTG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.TG_d5: var generatorTGd5 = new TG_d5CidLipidSpectrumGenerator(); spectrum = generatorTGd5.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.OxTG: + var generatorOxTG = new OxTGCidLipidSpectrumGenerator(); + spectrum = generatorOxTG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.EtherTG: var generatorEtherTG = new EtherTGCidLipidSpectrumGenerator(); spectrum = generatorEtherTG.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.ADGGA: var generatorADGGA = new ADGGACidLipidSpectrumGenerator(); spectrum = generatorADGGA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.MLCL: var generatorMLCL = new MLCLCidLipidSpectrumGenerator(); spectrum = generatorMLCL.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.TG_EST: var generatorTG_EST = new TG_ESTCidLipidSpectrumGenerator(); spectrum = generatorTG_EST.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CL: var generatorCL = new CLCidLipidSpectrumGenerator(); spectrum = generatorCL.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + + default: + Assert.Inconclusive("Skip"); + return; + } + } + + Console.WriteLine($"Lipid Name: {lipid?.Name.ToString() ?? "null"} {reference.AdductType.ToString() ?? "null"} {reference.CompoundClass.ToString() ?? "null"}"); + + Assert.IsNotNull(spectrum); + Assert.AreEqual(reference.Spectrum.Count, spectrum.Count); + for (int i = 0; i < spectrum.Count; i++) + { + try + { + Assert.AreEqual(reference.Spectrum[i].Mass, spectrum[i].Mass, 1e-4); + Assert.AreEqual(reference.Spectrum[i].Intensity, spectrum[i].Intensity); + } + catch (AssertFailedException ex) + { + Console.WriteLine($" Reference Mass: {reference.Spectrum[i].Mass}, Spectrum Mass: {spectrum[i].Mass}"); + Console.WriteLine($" Reference Intensity: {reference.Spectrum[i].Intensity}, Spectrum Intensity: {spectrum[i].Intensity}"); + Console.WriteLine($" Spectrum Comment: {spectrum[i].Comment}"); + throw; + } + } + } + + [DataTestMethod] + [DynamicData(nameof(GetTestDataCer), DynamicDataSourceType.Method)] + public void GenreratedGeneratorTestCer(MoleculeMsReference reference, ILipid lipid) + { + var spectrum = new List(); + if (lipid is not null) + { + switch (lipid.LipidClass) + { + case LbmClass.Cer_NDS: var generatorCer_NDS = new Cer_NDSCidLipidSpectrumGenerator(); spectrum = generatorCer_NDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_NP: var generatorCer_NP = new Cer_NPCidLipidSpectrumGenerator(); spectrum = generatorCer_NP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_NS: var generatorCer_NS = new Cer_NSCidLipidSpectrumGenerator(); spectrum = generatorCer_NS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_NS_d7: var generatorCer_NS_d7 = new Cer_NS_d7CidLipidSpectrumGenerator(); spectrum = generatorCer_NS_d7.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SM: + if (lipid.Chains.OxidizedCount == 3) + { + var generatorSM = new SM_OCidLipidSpectrumGenerator(); + spectrum = generatorSM.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorSM = new SMCidLipidSpectrumGenerator(); + spectrum = generatorSM.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.Cer_ABP: var generatorCer_ABP = new Cer_ABPCidLipidSpectrumGenerator(); spectrum = generatorCer_ABP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_ADS: var generatorCer_ADS = new Cer_ADSCidLipidSpectrumGenerator(); spectrum = generatorCer_ADS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_AP: var generatorCer_AP = new Cer_APCidLipidSpectrumGenerator(); spectrum = generatorCer_AP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_AS: var generatorCer_AS = new Cer_ASCidLipidSpectrumGenerator(); spectrum = generatorCer_AS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_BDS: var generatorCer_BDS = new Cer_BDSCidLipidSpectrumGenerator(); spectrum = generatorCer_BDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_BS: var generatorCer_BS = new Cer_BSCidLipidSpectrumGenerator(); spectrum = generatorCer_BS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_HDS: var generatorCer_HDS = new Cer_HDSCidLipidSpectrumGenerator(); spectrum = generatorCer_HDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_HS: var generatorCer_HS = new Cer_HSCidLipidSpectrumGenerator(); spectrum = generatorCer_HS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CerP: var generatorCerP = new CerPCidLipidSpectrumGenerator(); spectrum = generatorCerP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_NDS: var generatorHexCer_NDS = new HexCer_NDSCidLipidSpectrumGenerator(); spectrum = generatorHexCer_NDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_NS: var generatorHexCer_NS = new HexCer_NSCidLipidSpectrumGenerator(); spectrum = generatorHexCer_NS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_HDS: var generatorHexCer_HDS = new HexCer_HDSCidLipidSpectrumGenerator(); spectrum = generatorHexCer_HDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_HS: var generatorHexCer_HS = new HexCer_HSCidLipidSpectrumGenerator(); spectrum = generatorHexCer_HS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Hex2Cer: var generatorHex2Cer = new Hex2CerCidLipidSpectrumGenerator(); spectrum = generatorHex2Cer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Hex3Cer: var generatorHex3Cer = new Hex3CerCidLipidSpectrumGenerator(); spectrum = generatorHex3Cer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_AP: var generatorHexCer_AP = new HexCer_APCidLipidSpectrumGenerator(); spectrum = generatorHexCer_AP.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.PE_Cer: var generatorPE_Cer = new PE_CerCidLipidSpectrumGenerator(); spectrum = generatorPE_Cer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.PI_Cer: var generatorPI_Cer = new PI_CerCidLipidSpectrumGenerator(); spectrum = generatorPI_Cer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SHexCer: + if (lipid.Chains.OxidizedCount == 3) + { + var generatorSHexCer = new SHexCer_OCidLipidSpectrumGenerator(); + spectrum = generatorSHexCer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorSHexCer = new SHexCerCidLipidSpectrumGenerator(); + spectrum = generatorSHexCer.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.SL: + if (lipid.Chains.OxidizedCount == 2) + { + var generatorSL = new SL_OCidLipidSpectrumGenerator(); + spectrum = generatorSL.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorSL = new SLCidLipidSpectrumGenerator(); + spectrum = generatorSL.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.GD1a: var generatorGD1a = new GD1a_CerCidLipidSpectrumGenerator(); spectrum = generatorGD1a.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GD1b: var generatorGD1b = new GD1b_CerCidLipidSpectrumGenerator(); spectrum = generatorGD1b.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GD2: var generatorGD2 = new GD2_CerCidLipidSpectrumGenerator(); spectrum = generatorGD2.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GD3: var generatorGD3 = new GD3_CerCidLipidSpectrumGenerator(); spectrum = generatorGD3.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GM1: var generatorGM1 = new GM1_CerCidLipidSpectrumGenerator(); spectrum = generatorGM1.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GM3: var generatorGM3 = new GM3_CerCidLipidSpectrumGenerator(); spectrum = generatorGM3.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GQ1b: var generatorGQ1b = new GQ1b_CerCidLipidSpectrumGenerator(); spectrum = generatorGQ1b.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.GT1b: var generatorGT1b = new GT1b_CerCidLipidSpectrumGenerator(); spectrum = generatorGT1b.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.MIPC: var generatorMIPC = new MIPC_CerCidLipidSpectrumGenerator(); spectrum = generatorMIPC.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.NGcGM3: var generatorNGcGM3 = new NGcGM3_CerCidLipidSpectrumGenerator(); spectrum = generatorNGcGM3.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexCer: + if (lipid.Chains.OxidizedCount == 2) + { + var generatorAHexCer_NS = new AHexCer_NSCidLipidSpectrumGenerator(); + spectrum = generatorAHexCer_NS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorAHexCer_AS = new AHexCer_ASCidLipidSpectrumGenerator(); + spectrum = generatorAHexCer_AS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.ASHexCer: + if (lipid.Chains.OxidizedCount == 2) + { + var generatorASHexCer_NS = new ASHexCer_NSCidLipidSpectrumGenerator(); + spectrum = generatorASHexCer_NS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorASHexCer_AS = new ASHexCer_ASCidLipidSpectrumGenerator(); + spectrum = generatorASHexCer_AS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.ASM: var generatorASM = new ASMCidLipidSpectrumGenerator(); spectrum = generatorASM.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_EBDS: + var generatorCer_EBDS = new Cer_EBDSCidLipidSpectrumGenerator(); spectrum = generatorCer_EBDS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_EODS: + var generatorCer_EODS = new Cer_EODSCidLipidSpectrumGenerator(); spectrum = generatorCer_EODS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_EOS: + var generatorCer_EOS = new Cer_EOSCidLipidSpectrumGenerator(); spectrum = generatorCer_EOS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.HexCer_EOS: var generatorHexCer_EOS = new HexCer_EOSCidLipidSpectrumGenerator(); spectrum = generatorHexCer_EOS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DHSph: + var generatorDHSph = new DHSphCidLipidSpectrumGenerator(); + spectrum = generatorDHSph.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.Sph: var generatorSph = new SphCidLipidSpectrumGenerator(); spectrum = generatorSph.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.PhytoSph: var generatorPhytoSph = new PhytoSphCidLipidSpectrumGenerator(); spectrum = generatorPhytoSph.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_AH: var generatorCer_AH = new Cer_AHCidLipidSpectrumGenerator(); spectrum = generatorCer_AH.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_AH_d9: var generatorCer_AH_d9 = new Cer_AH_d9CidLipidSpectrumGenerator(); spectrum = generatorCer_AH_d9.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_NH: var generatorCer_NH = new Cer_NHCidLipidSpectrumGenerator(); spectrum = generatorCer_NH.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Cer_NH_d9: var generatorCer_NH_d9 = new Cer_NH_d9CidLipidSpectrumGenerator(); spectrum = generatorCer_NH_d9.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SM_d9: var generatorSM_d9 = new SM_d9CidLipidSpectrumGenerator(); spectrum = generatorSM_d9.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + + default: + Assert.Inconclusive("Skip"); + return; + } + } + + Console.WriteLine($"Lipid Name: {lipid?.Name.ToString() ?? "null"} {reference.AdductType.ToString() ?? "null"} {reference.CompoundClass.ToString() ?? "null"}"); + + Assert.IsNotNull(spectrum); + Assert.AreEqual(reference.Spectrum.Count, spectrum.Count); + for (int i = 0; i < spectrum.Count; i++) + { + try + { + Assert.AreEqual(reference.Spectrum[i].Mass, spectrum[i].Mass, 1e-4); + Assert.AreEqual(reference.Spectrum[i].Intensity, spectrum[i].Intensity); + } + catch (AssertFailedException ex) + { + Console.WriteLine($" Reference Mass: {reference.Spectrum[i].Mass}, Spectrum Mass: {spectrum[i].Mass}"); + Console.WriteLine($" Reference Intensity: {reference.Spectrum[i].Intensity}, Spectrum Intensity: {spectrum[i].Intensity}"); + Console.WriteLine($" Spectrum Comment: {spectrum[i].Comment}"); + throw; + } + } + } + + [DataTestMethod] + [DynamicData(nameof(GetTestDataOthers), DynamicDataSourceType.Method)] + public void GenreratedGeneratorTestOther(MoleculeMsReference reference, ILipid lipid) + { + var spectrum = new List(); + if (lipid is not null) + { + switch (lipid.LipidClass) + { + case LbmClass.FA: var generatorFA = new FACidLipidSpectrumGenerator(); spectrum = generatorFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.OxFA: + if (lipid.Name.Contains("(2OH)")) + { + var generatoralphaOxFA = new alphaOxFACidLipidSpectrumGenerator(); spectrum = generatoralphaOxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorOxFA = new OxFACidLipidSpectrumGenerator(); spectrum = generatorOxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.FAHFA: + if (lipid.Name.StartsWith("AAHFA") || reference.Spectrum.Count == 5) + { + var generatorAAHFA = new AAHFACidLipidSpectrumGenerator(); spectrum = generatorAAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorFAHFA = new FAHFACidLipidSpectrumGenerator(); spectrum = generatorFAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.DMEDFAHFA: var generatorDMEDFAHFA = new DMEDFAHFACidLipidSpectrumGenerator(); spectrum = generatorDMEDFAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DMEDFA: var generatorDMEDFA = new DMEDFACidLipidSpectrumGenerator(); spectrum = generatorDMEDFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DMEDOxFA: var generatorDMEDOxFA = new DMEDOxFACidLipidSpectrumGenerator(); spectrum = generatorDMEDOxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.WE: var generatorWE = new WECidLipidSpectrumGenerator(); spectrum = generatorWE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.NAOrn: + if (lipid.Chains.ChainCount == 2) + { + var generatorNAOrn_FAHFA = new NAOrn_FAHFACidLipidSpectrumGenerator(); spectrum = generatorNAOrn_FAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAOrn_OxFA = new NAOrn_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAOrn_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNAOrn_FA = new NAOrn_FACidLipidSpectrumGenerator(); spectrum = generatorNAOrn_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAGly: + if (lipid.Chains.ChainCount == 2) + { + var generatorNAGly_FAHFA = new NAGly_FAHFACidLipidSpectrumGenerator(); spectrum = generatorNAGly_FAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAGly_OxFA = new NAGly_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAGly_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNAGly_FA = new NAGly_FACidLipidSpectrumGenerator(); spectrum = generatorNAGly_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAGlySer: + if (lipid.Chains.ChainCount == 2) + { + var generatorNAGlySer_FAHFA = new NAGlySer_FAHFACidLipidSpectrumGenerator(); spectrum = generatorNAGlySer_FAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAGlySer_OxFA = new NAGlySer_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAGlySer_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NATryA: + if (lipid.Chains.ChainCount == 2) + { + var generatorNATryA_FAHFA = new NATryA_FAHFACidLipidSpectrumGenerator(); spectrum = generatorNATryA_FAHFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else if (lipid.Chains.OxidizedCount > 0) + { + var generatorNATryA_OxFA = new NATryA_OxFACidLipidSpectrumGenerator(); spectrum = generatorNATryA_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNATryA_FA = new NATryA_FACidLipidSpectrumGenerator(); spectrum = generatorNATryA_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NATau: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNATau_OxFA = new NATau_OxFACidLipidSpectrumGenerator(); spectrum = generatorNATau_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNATau_FA = new NATau_FACidLipidSpectrumGenerator(); spectrum = generatorNATau_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAPhe: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAPhe_OxFA = new NAPhe_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAPhe_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNAPhe_FA = new NAPhe_FACidLipidSpectrumGenerator(); spectrum = generatorNAPhe_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NA5HT: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNA5HT_OxFA = new NA5HT_OxFACidLipidSpectrumGenerator(); spectrum = generatorNA5HT_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNA5HT_FA = new NA5HT_FACidLipidSpectrumGenerator(); spectrum = generatorNA5HT_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAAnt: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAAnt_OxFA = new NAAnt_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAAnt_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNAAnt_FA = new NAAnt_FACidLipidSpectrumGenerator(); spectrum = generatorNAAnt_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.NAGABA: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAGABA_OxFA = new NAGABA_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAGABA_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorNAGABA_FA = new NAGABA_FACidLipidSpectrumGenerator(); spectrum = generatorNAGABA_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.NASer: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNASer_OxFA = new NASer_OxFACidLipidSpectrumGenerator(); spectrum = generatorNASer_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorNASer_FA = new NASer_FACidLipidSpectrumGenerator(); spectrum = generatorNASer_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAAla: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAAla_OxFA = new NAAla_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAAla_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorNAAla_FA = new NAAla_FACidLipidSpectrumGenerator(); spectrum = generatorNAAla_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAGln: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAGln_OxFA = new NAGln_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAGln_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorNAGln_FA = new NAGln_FACidLipidSpectrumGenerator(); spectrum = generatorNAGln_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NALeu: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNALeu_OxFA = new NALeu_OxFACidLipidSpectrumGenerator(); spectrum = generatorNALeu_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorNALeu_FA = new NALeu_FACidLipidSpectrumGenerator(); spectrum = generatorNALeu_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.NAVal: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorNAVal_OxFA = new NAVal_OxFACidLipidSpectrumGenerator(); spectrum = generatorNAVal_OxFA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + else + { + var generatorNAVal_FA = new NAVal_FACidLipidSpectrumGenerator(); spectrum = generatorNAVal_FA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + } + break; + case LbmClass.CAR: var generatorCAR = new CARCidLipidSpectrumGenerator(); spectrum = generatorCAR.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.VAE: var generatorVAE = new VAECidLipidSpectrumGenerator(); spectrum = generatorVAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.NAE: var generatorNAE = new NAECidLipidSpectrumGenerator(); spectrum = generatorNAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Vitamin_D: var generatorVitamin_D = new Vitamin_DCidLipidSpectrumGenerator(); spectrum = generatorVitamin_D.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Vitamin_E: var generatorVitaminE = new Vitamin_ECidLipidSpectrumGenerator(); spectrum = generatorVitaminE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.LipidA: var generatorLipidA = new LipidACidLipidSpectrumGenerator(); spectrum = generatorLipidA.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Ac2PIM1: var generatorAc2PIM1 = new Ac2PIM1CidLipidSpectrumGenerator(); spectrum = generatorAc2PIM1.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Ac2PIM2: var generatorAc2PIM2 = new Ac2PIM2CidLipidSpectrumGenerator(); spectrum = generatorAc2PIM2.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Ac3PIM2: var generatorAc3PIM2 = new Ac3PIM2CidLipidSpectrumGenerator(); spectrum = generatorAc3PIM2.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.Ac4PIM2: var generatorAc4PIM2 = new Ac4PIM2CidLipidSpectrumGenerator(); spectrum = generatorAc4PIM2.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CoQ: var generatorCoQ = new CoQCidLipidSpectrumGenerator(); spectrum = generatorCoQ.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + + default: + Assert.Inconclusive("Skip"); + return; + } + } + + Console.WriteLine($"Lipid Name: {lipid?.Name.ToString() ?? "null"} {reference.AdductType.ToString() ?? "null"} {reference.CompoundClass.ToString() ?? "null"}"); + + Assert.IsNotNull(spectrum); + Assert.AreEqual(reference.Spectrum.Count, spectrum.Count); + for (int i = 0; i < spectrum.Count; i++) + { + try + { + Assert.AreEqual(reference.Spectrum[i].Mass, spectrum[i].Mass, 1e-4); + Assert.AreEqual(reference.Spectrum[i].Intensity, spectrum[i].Intensity); + } + catch (AssertFailedException ex) + { + Console.WriteLine($" Reference Mass: {reference.Spectrum[i].Mass}, Spectrum Mass: {spectrum[i].Mass}"); + Console.WriteLine($" Reference Intensity: {reference.Spectrum[i].Intensity}, Spectrum Intensity: {spectrum[i].Intensity}"); + Console.WriteLine($" Spectrum Comment: {spectrum[i].Comment}"); + throw; + } + } + } + [DataTestMethod] + [DynamicData(nameof(GetTestDataST), DynamicDataSourceType.Method)] + public void GenreratedGeneratorTestSt(MoleculeMsReference reference, ILipid lipid) + { + var spectrum = new List(); + if (lipid is not null) + { + switch (lipid.LipidClass) + { + case LbmClass.CE: var generatorCE = new CECidLipidSpectrumGenerator(); spectrum = generatorCE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CE_d7: var generatorCEd7 = new CECidLipidSpectrumGenerator(); spectrum = generatorCEd7.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.BRSE: + var generatorBRSE = new BRSECidLipidSpectrumGenerator(); + spectrum = generatorBRSE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); + break; + case LbmClass.CASE: var generatorCASE = new CASECidLipidSpectrumGenerator(); spectrum = generatorCASE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SISE: var generatorSISE = new SISECidLipidSpectrumGenerator(); spectrum = generatorSISE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.STSE: var generatorSTSE = new STSECidLipidSpectrumGenerator(); spectrum = generatorSTSE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexBRS: var generatorAHexBRS = new AHexBRSCidLipidSpectrumGenerator(); spectrum = generatorAHexBRS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexCAS: var generatorAHexCAS = new AHexCASCidLipidSpectrumGenerator(); spectrum = generatorAHexCAS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexCS: var generatorAHexCS = new AHexCSCidLipidSpectrumGenerator(); spectrum = generatorAHexCS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexSIS: var generatorAHexSIS = new AHexSISCidLipidSpectrumGenerator(); spectrum = generatorAHexSIS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.AHexSTS: var generatorAHexSTS = new AHexSTSCidLipidSpectrumGenerator(); spectrum = generatorAHexSTS.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorDCAEOx = new DCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorDCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorDCAE = new DCAECidLipidSpectrumGenerator(); spectrum = generatorDCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.GDCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorGDCAEOx = new GDCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorGDCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorGDCAE = new GDCAECidLipidSpectrumGenerator(); spectrum = generatorGDCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.GLCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorGLCAEOx = new GLCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorGLCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorGLCAE = new GLCAECidLipidSpectrumGenerator(); spectrum = generatorGLCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.TDCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorTDCAEOx = new TDCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorTDCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorTDCAE = new TDCAECidLipidSpectrumGenerator(); spectrum = generatorTDCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.TLCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorTLCAEOx = new TLCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorTLCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorTLCAE = new TLCAECidLipidSpectrumGenerator(); spectrum = generatorTLCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.KLCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorKLCAEOx = new KLCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorKLCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorKLCAE = new KLCAECidLipidSpectrumGenerator(); spectrum = generatorKLCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.KDCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorKDCAEOx = new KDCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorKDCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorKDCAE = new KDCAECidLipidSpectrumGenerator(); spectrum = generatorKDCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.LCAE: + if (lipid.Chains.OxidizedCount > 0) + { + var generatorLCAEOx = new LCAE_OxFACidLipidSpectrumGenerator(); spectrum = generatorLCAEOx.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + else + { + var generatorLCAE = new LCAECidLipidSpectrumGenerator(); spectrum = generatorLCAE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + } + case LbmClass.EGSE: var generatorEGSE = new EGSECidLipidSpectrumGenerator(); spectrum = generatorEGSE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DEGSE: var generatorDEGSE = new DEGSECidLipidSpectrumGenerator(); spectrum = generatorDEGSE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.DSMSE: var generatorDSMSE = new DSMSECidLipidSpectrumGenerator(); spectrum = generatorDSMSE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CSLPHex: var generatorCSLPHex = new CSLPHexCidLipidSpectrumGenerator(); spectrum = generatorCSLPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.BRSLPHex: var generatorBRSLPHex = new BRSLPHexCidLipidSpectrumGenerator(); spectrum = generatorBRSLPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CASLPHex: var generatorCASLPHex = new CASLPHexCidLipidSpectrumGenerator(); spectrum = generatorCASLPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SISLPHex: var generatorSISLPHex = new SISLPHexCidLipidSpectrumGenerator(); spectrum = generatorSISLPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.STSLPHex: var generatorSTSLPHex = new STSLPHexCidLipidSpectrumGenerator(); spectrum = generatorSTSLPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CSPHex: var generatorCSPHex = new CSPHexCidLipidSpectrumGenerator(); spectrum = generatorCSPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.BRSPHex: var generatorBRSPHex = new BRSPHexCidLipidSpectrumGenerator(); spectrum = generatorBRSPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.CASPHex: var generatorCASPHex = new CASPHexCidLipidSpectrumGenerator(); spectrum = generatorCASPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SISPHex: var generatorSISPHex = new SISPHexCidLipidSpectrumGenerator(); spectrum = generatorSISPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.STSPHex: var generatorSTSPHex = new STSPHexCidLipidSpectrumGenerator(); spectrum = generatorSTSPHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.BAHex: + var generatorBAHex = new BAHexCidLipidSpectrumGenerator(); + spectrum = generatorBAHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.BASulfate: var generatorBASulfate = new BASulfateCidLipidSpectrumGenerator(); spectrum = generatorBASulfate.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SHex: var generatorSHex = new SHexCidLipidSpectrumGenerator(); spectrum = generatorSHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SPEHex: var generatorSPEHex = new SPEHexCidLipidSpectrumGenerator(); spectrum = generatorSPEHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SPGHex: var generatorSPGHex = new SPGHexCidLipidSpectrumGenerator(); spectrum = generatorSPGHex.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SPE: var generatorSPE = new SPECidLipidSpectrumGenerator(); spectrum = generatorSPE.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.SSulfate: var generatorSSulfate = new SSulfateCidLipidSpectrumGenerator(); spectrum = generatorSSulfate.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + //case LbmClass.BileAcid: var generatorBileAcid = new BileAcidCidLipidSpectrumGenerator(); spectrum = generatorBileAcid.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + case LbmClass.ST: var generatorST = new STCidLipidSpectrumGenerator(); spectrum = generatorST.Generate((Lipid)lipid, reference.AdductType)?.OrderBy(s => s.Mass).ToList(); break; + default: + Assert.Inconclusive("Skip"); + return; + } + } + + Console.WriteLine($"Lipid Name: {lipid?.Name.ToString() ?? "null"} {reference.AdductType.ToString() ?? "null"} {reference.CompoundClass.ToString() ?? "null"}"); + + Assert.IsNotNull(spectrum); + Assert.AreEqual(reference.Spectrum.Count, spectrum.Count); + for (int i = 0; i < spectrum.Count; i++) + { + try + { + Assert.AreEqual(reference.Spectrum[i].Mass, spectrum[i].Mass, 1e-4); + Assert.AreEqual(reference.Spectrum[i].Intensity, spectrum[i].Intensity); + } + catch (AssertFailedException ex) + { + Console.WriteLine($" Reference Mass: {reference.Spectrum[i].Mass}, Spectrum Mass: {spectrum[i].Mass}"); + Console.WriteLine($" Reference Intensity: {reference.Spectrum[i].Intensity}, Spectrum Intensity: {spectrum[i].Intensity}"); + Console.WriteLine($" Spectrum Comment: {spectrum[i].Comment}"); + throw; + } + } + } + + + + [DeploymentItem("LipidSpectrumGeneratorTest_GP.msp")] + public static IEnumerable GetTestDataGP() + { + var libGP = MspFileParser.MspFileReader("LipidSpectrumGeneratorTest_GP.msp"); + foreach (var reference in libGP) + { + var lipidGP = FacadeLipidParser.Default.Parse(reference.Name); + yield return new object[] { reference, lipidGP }; + } + } + [DeploymentItem("LipidSpectrumGeneratorTest_GL.msp")] + public static IEnumerable GetTestDataGL() + { + var libGL = MspFileParser.MspFileReader("LipidSpectrumGeneratorTest_GL.msp"); + foreach (var reference in libGL) + { + var lipidGL = FacadeLipidParser.Default.Parse(reference.Name); + yield return new object[] { reference, lipidGL }; + } + } + [DeploymentItem("LipidSpectrumGeneratorTest_Others.msp")] + public static IEnumerable GetTestDataOthers() + { + var libOther = MspFileParser.MspFileReader("LipidSpectrumGeneratorTest_Others.msp"); + foreach (var reference in libOther) + { + var lipidOther = FacadeLipidParser.Default.Parse(reference.Name); + yield return new object[] { reference, lipidOther }; + } + } + [DeploymentItem("LipidSpectrumGeneratorTest_ST.msp")] + public static IEnumerable GetTestDataST() + { + var libSt = MspFileParser.MspFileReader("LipidSpectrumGeneratorTest_ST.msp"); + foreach (var reference in libSt) + { + var lipidSt = FacadeLipidParser.Default.Parse(reference.Name); + yield return new object[] { reference, lipidSt }; + } + } + [DeploymentItem("LipidSpectrumGeneratorTest_Cer.msp")] + public static IEnumerable GetTestDataCer() + { + var libCer = MspFileParser.MspFileReader("LipidSpectrumGeneratorTest_Cer.msp"); + foreach (var reference in libCer) + { + var lipidCer = FacadeLipidParser.Default.Parse(reference.Name); + + + if (lipidCer.LipidClass.ToString() != reference.CompoundClass) + { + var lipidClass = (LbmClass)System.Enum.Parse(typeof(LbmClass), reference.CompoundClass); + + var lipidCer2 = new Lipid( + lipidClass, + lipidCer.Mass, + lipidCer.Chains + ); + yield return new object[] { reference, lipidCer2 }; + } + else + { + yield return new object[] { reference, lipidCer }; + } + } + } +} diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel.xml b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel.xml new file mode 100644 index 000000000..eda5dc1eb --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel.xml @@ -0,0 +1,33808 @@ + + + + + PC + 2 + + + PE + 2 + + + PI + 2 + + + PG + 2 + + + PS + 2 + + + PA + 2 + + + PT + 2 + + + OxPC + 2 + + + OxPE + 2 + + + OxPI + 2 + + + OxPG + 2 + + + OxPS + 2 + + + EtherPI + 2 + + + EtherPG + 2 + + + EtherPS + 2 + + + EtherPC + 2 + + + EtherPE + 2 + + + EtherOxPC + 2 + + + EtherOxPE + 2 + + + EtherPE_P + 2 + + + EtherPE_O + 2 + + + PC_d5 + 2 + + + PE_d5 + 2 + + + PI_d5 + 2 + + + PG_d5 + 2 + + + PS_d5 + 2 + + + PMeOH + 2 + + + PEtOH + 2 + + + MMPE + 2 + + + DMPE + 2 + + + bmPC + 2 + + + BMP + 2 + + + + LPC + 1 + + + LPCSN1 + 1 + + + LPE + 1 + + + LPI + 1 + + + LPG + 1 + + + LPS + 1 + + + LPC_d5 + 1 + + + LPE_d5 + 1 + + + LPI_d5 + 1 + + + LPG_d5 + 1 + + + LPS_d5 + 1 + + + LPA + 1 + + + EtherLPC + 1 + + + EtherLPE + 1 + + + EtherLPE_P + 1 + + + EtherLPE_O + 1 + + + EtherLPG + 1 + + + GPNAE + 1 + + + BisMeLPA + 1 + 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MIPC_Cer2 + NGcGM3_Cer2 + AHexCer_AS3 + AHexCer_NS3 + ASHexCer_AS3 + ASHexCer_NS3 + ASM3 + Cer_EBDS3 + Cer_EODS3 + Cer_EOS3 + HexCer_EOS3 + FA1 + OxFA1 + FAHFA2 + AAHFA2 + DMEDFAHFA2 + DMEDFA1 + DMEDOxFA1 + WE2 + NAGly_OxFA1 + NAGlySer_OxFA1 + NAOrn_OxFA1 + NATau_FA1 + NATau_OxFA1 + NAPhe_FA1 + NAPhe_OxFA1 + NAGly_FA1 + NAOrn_FA1 + NATryA_FA1 + NATryA_OxFA1 + NA5HT_FA1 + NA5HT_OxFA1 + NASer_FA1 + NASer_OxFA1 + NAAla_FA1 + NAAla_OxFA1 + NAGln_FA1 + NAGln_OxFA1 + NALeu_FA1 + NALeu_OxFA1 + NAVal_FA1 + NAVal_OxFA1 + NAAnt_FA1 + NAAnt_OxFA1 + NAGly_FAHFA2 + NAGlySer_FAHFA2 + NAOrn_FAHFA2 + NATryA_FAHFA2 + NAGABA_FA1 + NAGABA_OxFA1 + CAR1 + VAE1 + NAE1 + LipidA6 + Vitamin_D0 + Vitamin_E0 + DHSph1 + Sph1 + PhytoSph1 + CE1 + CE_d71 + BRSE1 + CASE1 + SISE1 + STSE1 + AHexBRS1 + AHexCAS1 + AHexCS1 + AHexSIS1 + AHexSTS1 + DCAE1 + GDCAE1 + GLCAE1 + TDCAE1 + TLCAE1 + KLCAE1 + KDCAE1 + LCAE1 + DCAE_OxFA1 + GDCAE_OxFA1 + GLCAE_OxFA1 + TDCAE_OxFA1 + TLCAE_OxFA1 + KLCAE_OxFA1 + KDCAE_OxFA1 + LCAE_OxFA1 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0 + 0 + + + SN1Acyl+O-H-Proton + 400 + [SN1-H]- + 0 + 0 + + + SN2Acyl+O-H-Proton + 400 + [SN2-H]- + 0 + 0 + + + + + M-Proton-NL + C6H10O5 + 200 + [M-H]-C6H10O5 + 0 + 0 + + + M-Proton-NL + C12H20O10 + 600 + [M-H]-C12H20O10 + 0 + 0 + + + + + + + + + Ac2PIM2 + MSL + [M-H]- + + + M-Proton + 100 + [M-H]- + 0 + + + + + M-Proton-O+H-SN1Acyl + 999 + [M-H]-sn1 + 0 + 0 + + + M-Proton-O+H-SN2Acyl + 999 + [M-H]-sn2 + 0 + 0 + + + M-Proton+2H-2O-SN1Acyl-SN2Acyl + 200 + [M-H]-sn1-sn2 + 0 + 0 + + + SN1Acyl+O-H-Proton + 400 + [SN1-H]- + 0 + 0 + + + SN2Acyl+O-H-Proton + 400 + [SN2-H]- + 0 + 0 + + + + + M-Proton-NL + C6H10O5 + 50 + [M-H]-C6H10O5 + 0 + + + + + + + + + Ac3PIM2 + MSL + [M-H]- + + + M-Proton + 200 + [M-H]- + 0 + + + + + M-Proton-O+H-SN1Acyl + 999 + [M-H]-sn1 + 0 + 0 + + + M-Proton-O+H-SN2Acyl + 500 + [M-H]-sn2 + 0 + 0 + + + M-Proton-O+H-SN3Acyl + 500 + [M-H]-sn3 + 0 + 0 + + + M-Proton-O+H-SN1Acyl+H2O + 100 + [M-H]-sn1+H2O + 0 + 0 + + + M-Proton-O+H-SN2Acyl+H2O + 100 + [M-H]-sn2+H2O + 0 + 0 + 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[C6H6+H]+ + 0 + + + + + + + VAE + MSL + [M+Na]+ + + + M+NaAdduct + 1 + [M+Na]+ + 0 + + + + + M+Proton-SN1Acyl-OH + 999 + SN1loss + 1 + 0 + Class01 + 1 + 10 + + + M+Proton-SN1Acyl-NL-OH + C4H8 + 200 + NLofFAandC4H8loss + 0 + 0 + + + M+Proton-SN1Acyl-NL-OH + C5H10 + 200 + CH2loss(SN1andC5H10loss) + 0 + 0 + + + M+Proton-SN1Acyl-NL-OH + C7H12 + 300 + CH2loss(SN1andC7H12loss) + 0 + 0 + + + + + PI+Proton + C9H10 + 300 + [C9H10+H]+ + 1 + Class01 + 1 + 10 + + + PI+Proton + C8H10 + 200 + [C8H10+H]+ + 0 + + + PI+Proton + C6H8 + 100 + [C6H8+H]+ + 0 + + + + + + + + + Vitamin_D + MSL + [M+H]+ + + + M+Proton + 200 + [M+H]+ + 0 + + + + + + M+Proton-NL + H2O + 999 + [M-H2O+H]+ + 1 + Class01 + 1 + 100 + + + M+Proton-NL + H4O2 + 999 + [M-2H2O+H]+ + 1 + Class01 + 1 + 100 + + + + + + + + + Vitamin_E + MSL + [M+HCOO]- + + + M+HCOOAdduct + 1 + [M+HCOO]- + 0 + + + + + + M-Proton + 800 + [M-H]- + 0 + + + PI-Proton + C10H12O2 + 999 + [C10H11O2]- + 1 + Class01 + 1 + 100 + + + + + + + Vitamin_E + MSL + [M+CH3COO]- + + + M+CH3COOAdduct + 1 + [M+CH3COO]- + 0 + + + + + + M-Proton + 800 + [M-H]- + 0 + + + PI-Proton + C10H12O2 + 999 + [C10H11O2]- + 1 + Class01 + 1 + 100 + + + + + + + Vitamin_E + MSL + [M-H]- + + + M-Proton + 200 + [M-H]- + 0 + + + + + + M-Proton-NL + CH3 + 100 + M-CH3 + 0 + + + PI-Proton + C9H12O + 100 + [C9H11O]- + 0 + + + PI-Proton + C10H12O2 + 999 + [C10H11O2]- + 1 + Class01 + 1 + 100 + + + + + + + + + WE + MSL + [M+NH4]+ + + + M+NH4Adduct + 10 + [M+NH4]+ + 0 + + + + + SN2Acyl+OH+Proton + 999 + Acyl+ + 1 + 0 + Chain01 + 1 + 50 + + + + + M+Proton + 10 + [M+H]+ + 0 + + + + + + + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel_old.xml b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel_old.xml new file mode 100644 index 000000000..90c0b67c6 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/MsdialLipidCidSpectrumModel_old.xml @@ -0,0 +1,399 @@ + + + + + PC + 2 + + + PE + 2 + + + + + + PC + MSL + [M+H]+ + + + M-SN1+H+Proton + 50 + M-SN1+H+Proton + + + M-SN2+H+Proton + 50 + M-SN2+H+Proton + + + M-SN1-H2O+H+Proton + 50 + M-SN1-H2O+H+Proton + + + M-SN2-H2O+H+Proton + 50 + M-SN2-H2O+H+Proton + + + + + + M+H + 1 + 300 + [M+H]+ + + + + + PI+Proton + + 5 + 14 + 4 + 1 + 1 + + 999 + C5H15NO4P+ + + + + + PC + SL + [M+Na]+ + + + + M+Na + 999 + [M+Na]+ + + + + + M+Na-NL + + 3 + 9 + 0 + 1 + 0 + + 500 + [M+Na-C3H9N]+ + + + M+Na-C5H14O4NP + + 600 + [M+Na-C5H14NO4P]+ + + + M-NL+Proton + C5H14O4NP + + 400 + [M+H-C5H14NO4P]+ + + + PI + + + + 5 + 11 + 1 + 1 + + 100 + C5H12N+ + + + PI + + 2 + 4 + 4 + 1 + 1 + 1 + + 400 + C2H5O4PNa+ + + + + + PC + MSL + [M+HCOO]- + + + SN1-Proton + 600 + SN1-H + + + SN2-Proton + 600 + SN2-H + + + M-SN1-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN1 + + + M-SN1+H2O-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN1-H2O + + + M-SN2-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN2 + + + M-SN2+H2O-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN2-H2O + + + + + M+HCOO + 200 + [M+HCOO]- + + + + + M-NL + + 1 + 2 + 1 + + 999 + [M-CH3]- + + + PI + + 7 + 15 + 5 + 1 + 1 + 1 + + 100 + C7H15NO5P- + + + + + PC + MSL + [M+CH3COO]- + + + SN1-Proton + 600 + SN1-H + + + SN2-Proton + 600 + SN2-H + + + M-SN1-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN1 + + + M-SN1+H2O-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN1-H2O + + + M-SN2-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN2 + + + M-SN2+H2O-NL + + 1 + 2 + 1 + + 50 + M-CH3-SN2-H2O + + + + + M+CH3COO + 200 + [M+CH3COO]- + + + + + M-NL + + 1 + 2 + 1 + + 999 + [M-CH3]- + + + PI + + 7 + 15 + 5 + 1 + 1 + 1 + + 100 + C7H15NO5P- + + + + + + diff --git a/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Usings.cs b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Usings.cs new file mode 100644 index 000000000..ab67c7ea9 --- /dev/null +++ b/tests/Common/CompMs.Common.Lipidomics.SourceGeneratorTests/Usings.cs @@ -0,0 +1 @@ +global using Microsoft.VisualStudio.TestTools.UnitTesting; \ No newline at end of file diff --git a/tests/MSDIAL5/MsdialCoreTestApp/Properties/Resources.Designer.cs b/tests/MSDIAL5/MsdialCoreTestApp/Properties/Resources.Designer.cs index eca6deef4..d1cd0f2e4 100644 --- a/tests/MSDIAL5/MsdialCoreTestApp/Properties/Resources.Designer.cs +++ b/tests/MSDIAL5/MsdialCoreTestApp/Properties/Resources.Designer.cs @@ -1,10 +1,10 @@ //------------------------------------------------------------------------------ // -// This code was generated by a tool. -// Runtime Version:4.0.30319.42000 +// このコードはツールによって生成されました。 +// ランタイム バージョン:4.0.30319.42000 // -// Changes to this file may cause incorrect behavior and will be lost if -// the code is regenerated. +// このファイルへの変更は、以下の状況下で不正な動作の原因になったり、 +// コードが再生成されるときに損失したりします。 // //------------------------------------------------------------------------------ @@ -13,12 +13,12 @@ namespace CompMs.App.MsdialConsole.Properties { /// - /// A strongly-typed resource class, for looking up localized strings, etc. + /// ローカライズされた文字列などを検索するための、厳密に型指定されたリソース クラスです。 /// - // This class was auto-generated by the StronglyTypedResourceBuilder - // class via a tool like ResGen or Visual Studio. - // To add or remove a member, edit your .ResX file then rerun ResGen - // with the /str option, or rebuild your VS project. + // このクラスは StronglyTypedResourceBuilder クラスが ResGen + // または Visual Studio のようなツールを使用して自動生成されました。 + // メンバーを追加または削除するには、.ResX ファイルを編集して、/str オプションと共に + // ResGen を実行し直すか、または VS プロジェクトをビルドし直します。 [global::System.CodeDom.Compiler.GeneratedCodeAttribute("System.Resources.Tools.StronglyTypedResourceBuilder", "17.0.0.0")] [global::System.Diagnostics.DebuggerNonUserCodeAttribute()] [global::System.Runtime.CompilerServices.CompilerGeneratedAttribute()] @@ -33,7 +33,7 @@ internal Resources() { } /// - /// Returns the cached ResourceManager instance used by this class. + /// このクラスで使用されているキャッシュされた ResourceManager インスタンスを返します。 /// [global::System.ComponentModel.EditorBrowsableAttribute(global::System.ComponentModel.EditorBrowsableState.Advanced)] internal static global::System.Resources.ResourceManager ResourceManager { @@ -47,8 +47,8 @@ internal Resources() { } /// - /// Overrides the current thread's CurrentUICulture property for all - /// resource lookups using this strongly typed resource class. + /// すべてについて、現在のスレッドの CurrentUICulture プロパティをオーバーライドします + /// 現在のスレッドの CurrentUICulture プロパティをオーバーライドします。 /// [global::System.ComponentModel.EditorBrowsableAttribute(global::System.ComponentModel.EditorBrowsableState.Advanced)] internal static global::System.Globalization.CultureInfo Culture {