ACCESSION: MSBNK-Osaka_Univ-OUF00289
RECORD_TITLE: Ketovaline; GC-EI-TOF; MS; n TMS; RT:321.308 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

CH$NAME: Ketovaline
CH$COMPOUND_CLASS: Natural Product
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: CHEBI 11851 16530
CH$LINK: CHEMSPIDER 48
CH$LINK: KEGG C00141 C06004
CH$LINK: PUBCHEM CID:49
CH$LINK: INCHIKEY QHKABHOOEWYVLI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061078

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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1101.645
AC$CHROMATOGRAPHY: RETENTION_TIME 321.308 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-000i-9500000000-ff936b879a69b5d118f8
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  85 18 18
  86 36 36
  87 4 4
  88 8 8
  89 999 999
  90 88 88
  91 43 43
  92 2 2
  93 2 2
  95 1 1
  96 29 29
  97 5 5
  98 10 10
  99 43 43
  100 176 176
  101 22 22
  102 4 4
  103 7 7
  104 2 2
  105 49 49
  106 4 4
  107 1 1
  110 1 1
  111 1 1
  112 8 8
  113 5 5
  114 4 4
  115 1 1
  116 38 38
  117 53 53
  118 7 7
  119 2 2
  126 10 10
  127 61 61
  128 26 26
  129 3 3
  130 2 2
  131 2 2
  133 1 1
  140 8 8
  141 20 20
  142 22 22
  143 8 8
  144 4 4
  146 1 1
  147 1 1
  156 1 1
  157 4 4
  158 2 2
  159 1 1
  170 4 4
  171 1 1
  172 2 2
  174 6 6
  186 118 118
  187 19 19
  188 6 6
  189 1 1
  202 38 38
  203 5 5
  204 1 1
  217 18 18
  218 3 3
//