MassBank Record: KO000218

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N-Acetyl-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: KO000218
RECORD_TITLE: N-Acetyl-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 A138

CH$NAME: N-Acetyl-b-alanine
CH$NAME: N-Acetyl-beta-alanine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824000000001205989974550902843475341796875
CH$SMILES: CC(=O)NCCC(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c1-4(7)6-3-2-5(8)9/h2-3H2,1H3,(H,6,7)(H,8,9)
CH$LINK: CAS 3025-95-4
CH$LINK: CHEBI 16682
CH$LINK: COMPTOX DTXSID90184343
CH$LINK: INCHIKEY LJLLAWRMBZNPMO-UHFFFAOYSA-N
CH$LINK: KEGG C01073
CH$LINK: NIKKAJI J135.888J
CH$LINK: PUBCHEM SID:4311

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$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-1900000000-43cdfe11b68716086bb3
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.300 1014852.5 13
  58.900 24752.5 1
  84.200 14851.5 1
  88.200 9599019.5 122
  102.100 14851.5 1
  111.900 14851.5 1
  129.300 564357.0 7
  129.900 78811960.0 999
  148.100 24752.5 1
//