MassBank Record: PB001483



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

ACCESSION: PB001483
RECORD_TITLE: Betaine-Aldehyde; LC-ESI-QQ; MS2; CE:20 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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE M+
PK$SPLASH: splash10-0pb9-9400000000-f6a6158eae2887c8c1b6 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 42.000 51.723 4 43.000 109.456 9 44.000 45.861 3 56.000 16.867 0 57.000 17.771 0 58.000 3125.975 311 59.000 10000.000 999 60.000 43.728 3 61.000 492.943 48 70.000 16.656 0 71.000 15.369 0 72.000 51.435 4 73.000 88.377 7 74.000 11.026 0 84.000 95.509 8 87.000 245.609 23 88.000 10.901 0 101.000 19.582 0 102.000 7052.964 704 103.000 12.784 0 //