MassBank Record: MT000030



 Choline; LC-ESI-IT; MS2; m/z: 104.2; [M]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000030
RECORD_TITLE: Choline; LC-ESI-IT; MS2; m/z: 104.2; [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$NAME: Choline CH$COMPOUND_CLASS: Natural Product CH$FORMULA: [C5H14NO]+ CH$EXACT_MASS: 104.10754 CH$SMILES: OCC[N+1](C)(C)C CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 CH$LINK: CAS 62-49-7 CH$LINK: HMDB HMDB00097 CH$LINK: KEGG C00114 CH$LINK: PUBCHEM CID:305 CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N
AC$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 104.2 MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0udi-3900000000-0b37e63e9c6b14a2e397 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 56.2 0.1 1 57.1 0.2 2 58.2 1.3 13 59.2 0.5 5 60.2 34.5 345 61.2 1.0 10 70.1 0.3 3 71.1 0.2 2 72.0 0.5 5 73.2 0.4 4 74.1 0.4 4 75.2 0.4 4 76.2 0.2 2 85.2 0.6 6 86.2 0.5 5 89.1 0.2 2 103.1 0.5 5 104.1 100.0 999 105.2 8.2 82 //