MassBank Record: KO002078



 beta-Alanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002078
RECORD_TITLE: beta-Alanine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A021

CH$NAME: b-Ala CH$NAME: 3-Aminopropanoate CH$NAME: 3-Aminopropionic acid CH$NAME: beta-Alanine CH$COMPOUND_CLASS: N/A CH$FORMULA: C3H7NO2 CH$EXACT_MASS: 89.04768 CH$SMILES: NCCC(O)=O CH$IUPAC: InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) CH$LINK: CAS 107-95-9 CH$LINK: CHEBI 16958 CH$LINK: CHEMPDB BAL CH$LINK: KEGG C00099 CH$LINK: NIKKAJI J4.070C CH$LINK: PUBCHEM SID:3399
AC$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 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 90 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-9000000000-c6a2c78d322328400127 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 29.700 44554.5 1 36.200 3742578.0 108 39.100 79208.0 2 48.000 183168.5 5 52.100 24752.5 1 53.900 64356.5 2 59.800 29703.0 1 61.000 64356.5 2 62.000 24752.5 1 72.000 11074268.5 319 72.800 94059.5 3 75.300 29703.0 1 90.100 34653500.0 999 236.400 49505.0 1 246.600 39604.0 1 629.000 19802.0 1 //