MassBank Record: KO002078

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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)

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$EXACT_MASS: 89.0476799999999997226041159592568874359130859375
CH$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$LINK: COMPTOX DTXSID0030823
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N
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
//