MassBank Record: RP026203



 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP026203
RECORD_TITLE: 1-heptadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-0f89-1900000000-5a8083683880c44cb576 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 69.0692 298 2 71.0848 2238 16 72.0814 144 1 81.0692 584 4 83.0852 618 4 85.1008 1058 7 86.0959 41166 311 95.0852 746 5 97.1007 552 4 99.1169 168 1 104.1067 87396 660 106.1119 424 3 109.1006 338 2 111.1152 140 1 124.999 2220 16 128.3286 140 1 143.0117 154 1 163.0143 574 4 166.0623 1486 11 181.0262 490 3 184.0726 132188 999 185.0765 6252 47 186.0764 712 5 199.0368 164 1 240.0986 218 1 258.1105 1698 12 259.1152 134 1 271.2645 138 1 297.2751 158 1 327.2899 7216 54 328.2933 1190 8 433.2714 1296 9 434.2778 252 1 492.3451 3486 26 493.3468 860 6 510.3564 562 4 //