GNPS Library Spectrum CCMSLIB00005724064

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Latest Library Spectrum Information
Spectrum IDCCMSLIB00005724064
Compound NamePS(18:0_22:5) - 2-amino-3-({[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acid
PIN Auzeil
Data CollectorUMR CNRS 8038 Universite de Paris
CAS NumberN/A
Original Submittermpanitchpakdi
Most Recent Revisorviceleonore
Library QualityBronze Spectrum
Smiles[H][C@](N)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)=O
InChIN/A
Structure
NPAtlas/MIBiG
External Chemical ResourcesView All External Resources
Metabolomics Spectrum Resolvermzspec:GNPS:GNPS-IOBA-NHC:accession:CCMSLIB00005724064
Precursor M/Z838.555
Exact Mass837.552
Charge1
AdductM+H
Ion SourceLC-ESI
InstrumentqTof
Ion ModePositive
Provenance LCMS File ViewerView Provenance Full LCMS File
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Library MembershipGNPS-IOBA-NHC
SPLASH Keynull-null-null-null
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Spectrum Annotation History

Spectrum Annotations and Comments
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CommentCompound NamePIAdductData_CollectorPrecursor_MZuser_idPubmed IDTime
checked only
1CommentPS(18:0_22:5) - 2-amino-3-({[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acidN AuzeilM+HUMR CNRS 8038 Universite de Paris838.555viceleonoreN/A2022-04-26 02:08:59.0
2Comment2-amino-3-({[2-[docosa-4.7.10.13.16-pentaenoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)propanoic acidN AuzeilM+HUMR CNRS 8038 Universit� de Paris838.555mpanitchpakdiN/A2020-09-01 17:41:03.0

Spectrum ID Ratings