MassBank Record: RP025903

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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)

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
//