ACCESSION: MSBNK-BGC_Munich-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
CH$LINK: COMPTOX DTXSID40647291

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
//