ACCESSION: MSBNK-BGC_Munich-RP025902
RECORD_TITLE: 1-pentadecanoyl-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.666 min
AC$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$SPLASH: splash10-001i-0300900000-4687345dd42d14093e71
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  86.0958 1762 4
  104.1067 99920 257
  184.0728 57084 146
  185.076 1302 3
  258.1091 578 1
  299.2591 400 1
  464.3134 39086 100
  465.3171 7512 19
  466.3213 898 2
  482.3238 387978 999
  484.3304 15398 39
//