MassBank Record: KO002500



 Betaine aldehyde; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002500
RECORD_TITLE: Betaine aldehyde; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B044

CH$NAME: Betaine aldehyde CH$COMPOUND_CLASS: N/A CH$FORMULA: [C5H12NO]+ CH$EXACT_MASS: 102.09189 CH$SMILES: O=CC[N+1](C)(C)C CH$IUPAC: InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 CH$LINK: CAS 7418-61-3 CH$LINK: CHEBI 15710 CH$LINK: CHEMPDB BTL CH$LINK: KEGG C00576 CH$LINK: PUBCHEM SID:3855 CH$LINK: INCHIKEY SXKNCCSPZDCRFD-UHFFFAOYSA-N
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 103 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-9100000000-5c1b81d01b1990f7dca0 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 45.700 24752.5 72 58.200 341584.5 999 58.900 94059.5 275 71.800 29703.0 87 74.200 79208.0 232 84.500 34653.5 101 102.300 79208.0 232 //