ACCESSION: MSBNK-Osaka_Univ-OUF00286
RECORD_TITLE: Ketoisoleucine; GC-EI-TOF; MS; n TMS; RT:367.303 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$CHROMATOGRAPHY: RETENTION_INDEX 1172.680
AC$CHROMATOGRAPHY: RETENTION_TIME 367.303 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000i-9720000000-5acbdc73aee24c023763
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  85 169 169
  86 59 59
  87 11 11
  88 11 11
  89 999 999
  90 87 87
  91 51 51
  92 3 3
  93 3 3
  94 9 9
  95 2 2
  96 3 3
  97 7 7
  98 29 29
  99 54 54
  100 50 50
  101 8 8
  102 2 2
  103 12 12
  104 2 2
  105 11 11
  106 1 1
  109 1 1
  110 120 120
  111 11 11
  112 17 17
  113 201 201
  114 136 136
  115 27 27
  116 62 62
  117 34 34
  118 7 7
  119 1 1
  126 20 20
  127 11 11
  128 22 22
  129 18 18
  130 5 5
  131 2 2
  133 1 1
  140 19 19
  141 7 7
  142 7 7
  143 6 6
  144 3 3
  145 2 2
  147 1 1
  154 5 5
  155 1 1
  156 30 30
  157 7 7
  158 11 11
  159 1 1
  160 2 2
  166 1 1
  172 107 107
  173 20 20
  174 8 8
  175 1 1
  182 1 1
  183 1 1
  184 5 5
  185 2 2
  187 1 1
  189 205 205
  190 29 29
  191 9 9
  200 174 174
  201 29 29
  202 6 6
  203 79 79
  204 11 11
  205 2 2
  216 29 29
  217 3 3
//