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) \n

ACCESSION: MT000126
RECORD_TITLE: 1-Stearoylglycerophosphocholine; LC-ESI-IT; MS2; m/z: 524.4; [M]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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 //