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MassBank Record: MT000126

1-Stearoylglycerophosphocholine; LC-ESI-IT; MS2; m/z: 524.4; [M]+

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

ACCESSION: MT000126
RECORD_TITLE: 1-Stearoylglycerophosphocholine; LC-ESI-IT; MS2; m/z: 524.4; [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$NAME: 1-Stearoylglycerophosphocholine
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines
CH$FORMULA: C26H55NO7P+
CH$EXACT_MASS: 524.37161
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O
CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1
CH$LINK: CAS 19420-57-6
CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-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$FOCUSED_ION: PRECURSOR_M/Z 524.4
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0a4i-0200090000-221b2d4be6d662d2771c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  166.1 0.1 1
  184.1 30.7 307
  185.1 0.5 5
  258.2 0.6 6
  299.4 0.2 2
  327.3 0.1 1
  341.4 0.4 4
  421.2 0.1 1
  447.3 0.3 3
  479.4 0.2 2
  506.4 100.0 999
  507.4 5.8 58
  560.7 0.2 2
//

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