ACCESSION: MSBNK-Keio_Univ-KO002323
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$EXACT_MASS: 131.05824
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-040r-4900000000-c29d964b16a967ac4f7f
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  35.800 113861.5 8
  38.700 24752.5 2
  50.100 4351489.5 319
  54.400 14851.5 1
  55.000 14851.5 1
  58.400 24752.5 2
  64.100 193069.5 14
  67.900 84158.5 6
  69.200 84158.5 6
  71.100 54455.5 4
  71.800 554456.0 41
  72.800 29703.0 2
  73.300 34653.5 3
  75.700 44554.5 3
  76.900 49505.0 4
  78.000 7371294.5 541
  79.500 19802.0 1
  82.200 410891.5 30
  83.200 178218.0 13
  90.200 1079209.0 79
  97.000 559406.5 41
  99.100 19802.0 1
  99.900 1569308.5 115
  114.000 13618825.5 999
  115.300 10554466.0 774
  132.100 7212878.5 529
  133.000 44554.5 3
//