MassBank Record: PB001501



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

ACCESSION: PB001501
RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:25 eV; M+
DATE: 2016.01.19 (Created 2008.05.28, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 823
COMMENT: CONFIDENCE: confident structure

CH$NAME: Betaine-Aldehyde CH$NAME: trimethyl-(2-oxoethyl)azanium CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H12NO+ CH$EXACT_MASS: 102.09189 CH$SMILES: C[N+](C)(C)CC=O CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:249
AC$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$SPLASH: splash10-0a4i-9000000000-a88ccc4efc693cee968e PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 30.000 37.148 2 31.000 18.754 0 42.000 82.913 7 43.000 223.226 21 44.000 60.863 5 45.000 21.866 1 56.000 76.239 6 57.000 26.886 1 58.000 10000.000 999 59.000 9275.005 926 61.000 182.575 17 70.000 31.362 2 71.000 22.162 1 72.000 139.811 12 73.000 38.315 2 74.000 15.416 0 84.000 79.374 6 87.000 276.154 26 101.000 19.247 0 102.000 1245.464 123 103.000 48.833 3 //