MassBank Record: RP025903



 1-pentadecanoyl-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: RP025903
RECORD_TITLE: 1-pentadecanoyl-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 259

CH$NAME: 1-pentadecanoyl-2-hydroxy-sn-glycero-3-phosphocholine CH$NAME: 1-pentadecanoyl-sn-glycero-3-phosphocholine CH$NAME: [(2R)-2-hydroxy-3-pentadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C23H48NO7P CH$EXACT_MASS: 481.3168 CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C CH$IUPAC: InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1 CH$LINK: CHEBI 131924 CH$LINK: LIPIDMAPS LMGP01050016 CH$LINK: PUBCHEM CID:24779458 CH$LINK: INCHIKEY RJZVWDTYEWCUAR-JOCHJYFZSA-N CH$LINK: CHEMSPIDER 24694854
AC$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 5.666 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 482.3238 MS$FOCUSED_ION: PRECURSOR_M/Z 482.3241 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: splash10-0f89-2900000000-b5a5e52002ded527a3e5 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 67.0537 740 4 71.0724 5204 30 71.0848 5448 32 81.0691 1344 7 83.0851 1010 5 85.1007 2096 12 86.0959 78348 464 89.0591 286 1 95.0848 1540 9 97.101 370 2 98.9836 282 1 104.1067 124974 741 106.1113 362 2 109.1013 488 2 111.1147 378 2 124.9996 4758 28 163.0161 566 3 166.0624 2072 12 181.0255 276 1 184.0727 168360 999 185.0761 7322 43 186.0787 724 4 199.0366 300 1 225.2227 318 1 240.1002 310 1 258.1087 1490 8 259.1152 180 1 269.2483 276 1 299.2575 10212 60 300.2617 1844 10 405.2407 1126 6 464.3134 2648 15 465.3132 576 3 466.3211 196 1 482.3208 416 2 //