MassBank Record: KO000039

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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: KO000039
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 88
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-9000000000-61740a52186a51b8543c
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  59.100 306931.0 14
  70.800 19802.0 1
  88.200 21628734.5 999
//