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MassBank Record: MT000099

1-Palmitoylglycerophosphocholine; LC-ESI-IT; MS2; m/z: 496.4; [M]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MT000099
RECORD_TITLE: 1-Palmitoylglycerophosphocholine; LC-ESI-IT; MS2; m/z: 496.4; [M]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: 1-Palmitoylglycerophosphocholine
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C24H51NO7P+
CH$EXACT_MASS: 496.34031
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/p+1
CH$LINK: CAS 17364-16-8
CH$LINK: KEGG C04102
CH$LINK: LIPIDMAPS LMGP01050020
CH$LINK: PUBCHEM CID:86555
CH$LINK: INCHIKEY ASWBNKHCZGQVJV-UHFFFAOYSA-O

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 496.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-004i-0300900000-d6df08bed2b0badf39ea
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  184.1 34.8 348
  185.1 1.5 15
  258.2 0.5 5
  279.0 0.1 1
  297.2 0.2 2
  313.4 0.4 4
  314.4 0.4 4
  419.4 0.5 5
  433.3 0.1 1
  435.2 0.1 1
  463.9 0.2 2
  464.5 0.2 2
  478.4 100.0 999
  479.3 4.8 48
  486.7 0.2 2
//

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