ACCESSION: MSBNK-Keio_Univ-KO001316
RECORD_TITLE: Ketovaline; 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 M006

CH$NAME: 3-Methyl-2-oxobutanoate
CH$NAME: 2-Keto-3-methylbutyric acid
CH$NAME: 2-Ketovaline
CH$NAME: 2-Oxoisopentanoate
CH$NAME: 3-Methyl-2-oxobutyric acid
CH$NAME: 3-Methyl-2-oxobutanoic acid
CH$NAME: 2-Oxo-3-methylbutanoate
CH$NAME: alpha-Ketovaline
CH$NAME: 2-Oxoisovalerate
CH$NAME: Ketovaline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.04734
CH$SMILES: CC(C)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
CH$LINK: CHEBI 16530
CH$LINK: KEGG C00141
CH$LINK: PUBCHEM SID:3441
CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061078

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 115
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00xr-9500000000-1a58c6a6b4f5477dabdd
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.100 138614.0 15
  59.200 1054456.5 113
  69.100 34653.5 4
  70.900 9292088.5 999
  87.300 54455.5 6
  97.300 183168.5 20
  115.100 6267333.0 674
//