MassBank Record: PB001708



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

ACCESSION: PB001708
RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:20 eV; M+
DATE: 2016.01.19 (Created 2008.05.30, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 1044
COMMENT: CONFIDENCE: confident structure

CH$NAME: Glycine-Betaine CH$NAME: 2-trimethylazaniumylacetate CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H11NO2 CH$EXACT_MASS: 117.07898 CH$SMILES: C[N+](C)(C)CC(=O)[O-] CH$IUPAC: InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3 CH$LINK: INCHIKEY KWIUHFFTVRNATP-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:247
AC$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$SPLASH: splash10-066r-5900000000-a6291f86046f32ad3c81 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 58.000 1385.130 137 59.000 5191.575 518 103.000 13.444 0 117.000 21.624 1 118.000 10000.000 999 //