ACCESSION: MSBNK-Osaka_Univ-OUF00288
RECORD_TITLE: Ketoleucine; GC-EI-TOF; MS; n TMS; RT:484.089 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$NAME: Ketoleucine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₃
CH$EXACT_MASS: 130.06299
CH$SMILES: CC(C)CC(=O)C(O)=O
CH$IUPAC: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
CH$LINK: CAS 816-66-0
CH$LINK: CHEBI 17865 48430
CH$LINK: CHEMSPIDER 69
CH$LINK: KEGG C00233
CH$LINK: PUBCHEM CID:70
CH$LINK: INCHIKEY BKAJNAXTPSGJCU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6061157

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$CHROMATOGRAPHY: RETENTION_INDEX 1370.011
AC$CHROMATOGRAPHY: RETENTION_TIME 484.089 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0002-1910000000-0ba38257e25873312809
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  85 70 70
  86 67 67
  87 17 17
  88 23 23
  89 502 502
  90 21 21
  91 25 25
  93 1 1
  97 36 36
  98 15 15
  100 55 55
  101 22 22
  102 29 29
  103 35 35
  104 16 16
  105 31 31
  108 4 4
  109 1 1
  111 4 4
  112 115 115
  113 21 21
  114 168 168
  115 63 63
  116 1 1
  117 32 32
  121 30 30
  122 5 5
  123 1 1
  124 12 12
  125 4 4
  126 16 16
  127 2 2
  128 7 7
  129 170 170
  130 25 25
  131 89 89
  132 5 5
  133 183 183
  134 21 21
  139 3 3
  140 21 21
  141 15 15
  142 63 63
  143 21 21
  144 9 9
  145 854 854
  146 122 122
  147 999 999
  148 122 122
  149 80 80
  157 23 23
  158 24 24
  159 11 11
  163 48 48
  164 8 8
  169 5 5
  170 9 9
  172 26 26
  173 2 2
  182 23 23
  183 12 12
  186 11 11
  189 5 5
  190 4 4
  191 25 25
  192 16 16
  194 1 1
  198 33 33
  199 5 5
  200 5 5
  202 26 26
  204 2 2
  208 4 4
  209 5 5
  210 1 1
  212 9 9
  214 26 26
  216 10 10
  218 1 1
  227 28 28
  228 8 8
  229 9 9
  230 15 15
  234 4 4
  239 1 1
  241 3 3
  242 63 63
  243 10 10
  246 5 5
  248 10 10
  253 11 11
  254 12 12
  257 2 2
  258 18 18
  260 4 4
  261 19 19
  262 17 17
  268 8 8
  270 15 15
  276 186 186
  277 41 41
  278 34 34
  279 8 8
  281 8 8
  283 3 3
  288 49 49
  289 14 14
  290 1 1
  291 5 5
  294 3 3
  295 4 4
  296 3 3
  298 1 1
  299 1 1
  301 16 16
  304 55 55
  305 5 5
  308 3 3
  310 12 12
  312 12 12
  324 7 7
  326 1 1
  328 10 10
  333 5 5
  334 8 8
  337 2 2
  339 1 1
  340 9 9
  342 9 9
  343 10 10
  347 7 7
  351 16 16
  356 16 16
  368 10 10
  374 14 14
  377 8 8
  378 1 1
  381 10 10
  389 2 2
  393 9 9
  397 8 8
  403 2 2
  412 16 16
  415 4 4
  417 4 4
  419 3 3
  421 2 2
  429 18 18
  432 1 1
  436 3 3
  445 4 4
  448 11 11
  450 2 2
  454 12 12
  456 15 15
  458 2 2
  460 17 17
  465 2 2
  488 5 5
  494 1 1
//