ACCESSION: MSBNK-Keio_Univ-KO002324
RECORD_TITLE: N-Acetyl-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 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 20 V

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

PK$SPLASH: splash10-00xr-9300000000-cd55aad96aa3b4f2ec02
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  38.500 19802.0 4
  42.900 113861.5 24
  50.000 54455.5 11
  55.200 584159.0 122
  56.000 19802.0 4
  56.900 19802.0 4
  59.100 391089.5 82
  60.000 123762.5 26
  69.000 1227724.0 256
  70.900 108911.0 23
  72.100 4792084.0 999
  73.200 400990.5 84
  78.700 39604.0 8
  83.200 287129.0 60
  85.900 108911.0 23
  90.200 2024754.5 422
  96.900 1133664.5 236
  100.000 346535.0 72
  114.200 2133665.5 445
  115.300 1396041.0 291
  132.000 74257.5 15
//