ACCESSION: MSBNK-Keio_Univ-KO000221
RECORD_TITLE: N-Acetyl-beta-alanine; LC-ESI-QQ; MS2; CE:40 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$EXACT_MASS: 131.05824
CH$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: KEGG C01073
CH$LINK: NIKKAJI J135.888J
CH$LINK: PUBCHEM SID:4311
CH$LINK: INCHIKEY LJLLAWRMBZNPMO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90184343

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 40 V

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

PK$SPLASH: splash10-0a4l-9000000000-24abde8207db9ac7c755
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.200 2554458.0 797
  58.100 3202973.5 999
  59.300 29703.0 9
  87.700 29703.0 9
//