MassBank Record: MSBNK-Metabolon-MT000053
ACCESSION: MSBNK-Metabolon-MT000053
RECORD_TITLE: Ketovaline; LC-ESI-IT; MS2; m/z: 115.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.
CH$NAME: Ketovaline
CH$NAME: 3-methyl-2-oxobutyrate
CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty Acids and Conjugates; Methyl branched fatty acids
CH$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: CAS
759-05-7
CH$LINK: HMDB
HMDB00019
CH$LINK: KEGG
C00141
CH$LINK: LIPIDMAPS
LMFA01020274
CH$LINK: INCHIKEY
QHKABHOOEWYVLI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6061078
AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 115.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-00di-9100000000-19511890852fce513a02
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
59.2 0.7 7
60.1 0.4 4
70.2 0.5 5
71.0 100.0 999
72.3 0.7 7
73.2 0.4 4
84.2 0.4 4
85.1 4.0 40
86.0 0.9 9
87.1 30.3 303
88.2 0.9 9
96.2 0.8 8
97.1 3.0 30
98.1 0.5 5
114.3 0.6 6
115.1 26.3 263
116.1 3.7 37
//