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MassBank Record: MT000125

sn-Glycero-3-phosphocholine; LC-ESI-IT; MS2; m/z: 258.1; [M]+

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

ACCESSION: MT000125
RECORD_TITLE: sn-Glycero-3-phosphocholine; LC-ESI-IT; MS2; m/z: 258.1; [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$NAME: sn-Glycero-3-phosphocholine
CH$NAME: glycerophosphorylcholine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C8H21NO6P+
CH$EXACT_MASS: 258.11065
CH$SMILES: OCC(O)COP(O)(=O)OCC[N+1](C)(C)C
CH$IUPAC: InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
CH$LINK: CAS 28319-77-9
CH$LINK: HMDB HMDB00086
CH$LINK: KEGG C00670
CH$LINK: PUBCHEM CID:439285
CH$LINK: INCHIKEY SUHOQUVVVLNYQR-MRVPVSSYSA-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$FOCUSED_ION: PRECURSOR_M/Z 258.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-0900000000-b30b75e4245c6c5e5391
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  86.2 0.1 1
  104.1 100.0 999
  105.1 1.2 12
  125.1 0.2 2
  184.1 0.4 4
  199.1 0.2 2
  240.1 0.4 4
//

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