MassBank Record: PB001709



 Glycine-Betaine; LC-ESI-QQ; MS2; CE:25 eV; M+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PB001709
RECORD_TITLE: Glycine-Betaine; LC-ESI-QQ; MS2; CE:25 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 25 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-0a4i-9200000000-709208d6782f1b588501 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 30.000 12.414 0 43.000 17.659 0 44.000 18.280 0 57.000 13.524 0 58.000 5534.014 552 59.000 10000.000 999 74.000 36.123 2 102.000 24.391 1 103.000 10.275 0 117.000 25.534 1 118.000 3505.883 349 //