MassBank Record: PB001602



 Choline; LC-ESI-QQ; MS2; CE:20 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001602
RECORD_TITLE: Choline; LC-ESI-QQ; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.05.29, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 922
COMMENT: CONFIDENCE: confident structure

CH$NAME: Choline CH$NAME: 2-hydroxyethyl-trimethylazanium CH$COMPOUND_CLASS: Natural Product; Ethanolamines CH$FORMULA: C5H14NO+ CH$EXACT_MASS: 104.10754 CH$SMILES: C[N+](C)(C)CCO CH$IUPAC: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 CH$LINK: INCHIKEY OEYIOHPDSNJKLS-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:305
AC$INSTRUMENT: TSQ 7000 AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-0w29-5900000000-9b79cc5ff3b1ce17deb1 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.000 524.485 51 59.000 411.049 40 60.000 5678.148 566 86.000 17.532 0 88.000 11.006 0 103.000 30.954 2 104.000 10000.000 999 //