ACCESSION: MSBNK-RIKEN-PR010087
RECORD_TITLE: (+-)-3-Methyl-2-oxovaleric acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: (+-)-3-Methyl-2-oxovaleric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.063
CH$SMILES: CCC(C)C(=O)C(=O)O
CH$IUPAC: InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 66872-74-0
CH$LINK: NIKKAJI J311.521F
CH$LINK: PUBCHEM CID:47
CH$LINK: INCHIKEY JVQYSWDUAOAHFM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50862670

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 1172.4
AC$CHROMATOGRAPHY: RETENTION_TIME 271.114 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C15H33O3Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 345.17375
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9100000000-2fa21c692efa9c5ab4f6
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  60 18 18
  61 18 18
  62 1 1
  63 1 1
  64 2 2
  65 2 2
  66 4 4
  67 7 7
  68 2 2
  69 2 2
  70 22 22
  71 12 12
  72 25 25
  73 999 999
  74 94 94
  75 89 89
  76 8 8
  77 8 8
  79 1 1
  80 3 3
  81 5 5
  82 77 77
  83 22 22
  84 53 53
  85 61 61
  86 18 18
  87 3 3
  88 2 2
  89 333 333
  90 27 27
  91 15 15
  92 1 1
  93 1 1
  94 2 2
  97 2 2
  98 8 8
  99 16 16
  100 15 15
  101 2 2
  102 1 1
  103 3 3
  105 3 3
  110 42 42
  111 3 3
  112 4 4
  113 66 66
  114 50 50
  115 8 8
  116 20 20
  117 10 10
  118 2 2
  126 6 6
  127 3 3
  128 6 6
  129 4 4
  130 1 1
  140 6 6
  141 2 2
  142 1 1
  143 2 2
  144 1 1
  154 2 2
  156 9 9
  157 1 1
  158 3 3
  172 33 33
  173 5 5
  174 2 2
  184 1 1
  189 66 66
  190 8 8
  191 3 3
  200 57 57
  201 9 9
  202 2 2
  203 26 26
  204 3 3
  205 1 1
  216 9 9
  217 1 1
//