ACCESSION: MSBNK-Keio_Univ-KO002325
RECORD_TITLE: N-Acetyl-beta-alanine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-05fr-9000000000-22e31a2159eeb44599d5
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  30.000 29703.0 21
  42.900 425743.0 300
  44.800 74257.5 52
  55.200 1039605.0 734
  56.900 24752.5 17
  59.100 198020.0 140
  60.000 128713.0 91
  67.500 24752.5 17
  68.900 797030.5 562
  70.000 49505.0 35
  72.000 1415843.0 999
  73.200 242574.5 171
  76.900 19802.0 14
  78.900 44554.5 31
  83.100 103960.5 73
  86.000 79208.0 56
  90.200 168317.0 119
  95.800 24752.5 17
  97.000 128713.0 91
  100.200 74257.5 52
  115.300 138614.0 98
//