ACCESSION: MSBNK-Osaka_Univ-OUF00287
RECORD_TITLE: Ketoisoleucine; GC-EI-TOF; MS; n TMS; RT:379.984 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$NAME: Ketoisoleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
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$LINK: CAS 1460-34-0
CH$LINK: CHEBI 28654 35932
CH$LINK: CHEMSPIDER 46
CH$LINK: KEGG C03465
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 1192.264
AC$CHROMATOGRAPHY: RETENTION_TIME 379.984 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-6930000000-8c2cf1d8df538010611b
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  85 207 207
  86 178 178
  87 31 31
  88 15 15
  89 999 999
  90 89 89
  91 60 60
  92 5 5
  93 4 4
  94 5 5
  95 3 3
  96 7 7
  97 21 21
  98 52 52
  99 80 80
  100 77 77
  101 16 16
  102 9 9
  103 16 16
  104 2 2
  105 17 17
  106 1 1
  108 2 2
  109 3 3
  110 196 196
  111 17 17
  112 39 39
  113 297 297
  114 204 204
  115 151 151
  116 24 24
  117 51 51
  118 7 7
  119 1 1
  124 2 2
  125 1 1
  126 37 37
  127 19 19
  128 59 59
  129 154 154
  130 22 22
  131 9 9
  140 57 57
  141 41 41
  142 26 26
  143 16 16
  144 8 8
  145 2 2
  150 1 1
  151 1 1
  154 9 9
  155 4 4
  156 55 55
  157 18 18
  158 15 15
  159 3 3
  160 12 12
  161 1 1
  162 1 1
  166 1 1
  167 1 1
  170 2 2
  171 2 2
  172 139 139
  173 26 26
  174 15 15
  175 2 2
  177 1 1
  181 1 1
  183 1 1
  184 7 7
  185 3 3
  186 1 1
  187 7 7
  189 301 301
  190 42 42
  191 14 14
  200 317 317
  201 56 56
  202 15 15
  203 128 128
  204 17 17
  205 3 3
  216 290 290
  217 52 52
  218 14 14
  231 1 1
  295 1 1
  361 1 1
  418 1 1
//