ACCESSION: MSBNK-Keio_Univ-KO002079
RECORD_TITLE: beta-Alanine; LC-ESI-QQ; MS2; CE:20 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$LINK: PUBCHEM SID:3399
CH$LINK: INCHIKEY UCMIRNVEIXFBKS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0030823

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 90
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-d5f47100c42e7777802e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  25.300 34653.5 24
  30.300 193069.5 132
  43.100 44554.5 30
  47.900 24752.5 17
  56.700 24752.5 17
  61.100 133663.5 91
  72.100 1465348.0 999
  72.600 153465.5 105
  90.100 732674.0 500
//