MassBank Record: RP026202



 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026202
RECORD_TITLE: 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 262

CH$NAME: 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine CH$NAME: 1-heptadecanoyl-sn-glycero-3-phosphocholine CH$NAME: [(2R)-3-heptadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C25H52NO7P CH$EXACT_MASS: 509.3481 CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C25H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h24,27H,5-23H2,1-4H3/t24-/m1/s1 CH$LINK: CAS 50930-23-9 CH$LINK: CHEBI 74340 CH$LINK: LIPIDMAPS LMGP01050024 CH$LINK: PUBCHEM CID:24779463 CH$LINK: INCHIKEY SRRQPVVYXBTRQK-XMMPIXPASA-N CH$LINK: CHEMSPIDER 24694752
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.291 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 510.3549 MS$FOCUSED_ION: PRECURSOR_M/Z 510.3554 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-03di-0200090000-270b9d82e20f84843a61 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 86.0957 1356 4 104.1067 56454 173 184.0727 29922 91 185.0768 524 1 492.3454 27826 85 493.3491 5776 17 494.3515 696 2 509.2636 432 1 509.318 606 1 509.3491 616 1 510.3556 325910 999 512.3617 16652 51 //