ACCESSION: MSBNK-Osaka_Univ-OUF00290
RECORD_TITLE: Ketovaline; GC-EI-TOF; MS; n TMS; RT:338.031 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$CHROMATOGRAPHY: RETENTION_INDEX 1127.472
AC$CHROMATOGRAPHY: RETENTION_TIME 338.031 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-8920000000-e37b37d64d43dcf763f0
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  85 40 40
  86 157 157
  87 17 17
  88 18 18
  89 999 999
  90 96 96
  91 45 45
  92 5 5
  94 2 2
  96 49 49
  97 10 10
  98 29 29
  99 100 100
  100 290 290
  101 67 67
  102 18 18
  103 13 13
  104 5 5
  105 84 84
  106 5 5
  107 9 9
  110 3 3
  111 3 3
  112 33 33
  113 12 12
  114 24 24
  115 4 4
  116 6 6
  117 93 93
  118 10 10
  119 2 2
  126 45 45
  127 176 176
  128 225 225
  129 37 37
  131 4 4
  132 5 5
  136 4 4
  137 4 4
  138 1 1
  140 20 20
  141 33 33
  142 53 53
  143 62 62
  144 20 20
  145 4 4
  146 6 6
  157 8 8
  158 6 6
  161 1 1
  162 2 2
  164 1 1
  165 1 1
  170 15 15
  171 5 5
  172 1 1
  173 4 4
  186 223 223
  187 58 58
  188 3 3
  189 3 3
  190 3 3
  202 336 336
  203 60 60
  204 18 18
  207 1 1
  215 1 1
  216 1 1
  217 22 22
  218 2 2
  233 1 1
  235 1 1
  239 2 2
  262 1 1
  272 1 1
  276 1 1
  277 2 2
  288 1 1
  300 2 2
  304 1 1
  311 3 3
  315 1 1
  330 1 1
  337 1 1
  338 2 2
  340 1 1
  365 1 1
  369 1 1
  370 1 1
  376 2 2
  378 1 1
  383 3 3
  386 1 1
  389 2 2
  404 3 3
  413 1 1
  414 1 1
  425 1 1
  438 2 2
  445 1 1
  451 2 2
  458 1 1
  461 1 1
  470 2 2
  472 1 1
  486 1 1
  494 2 2
//