ACCESSION: MSBNK-Osaka_Univ-OUF00222
RECORD_TITLE: Elaidic acid; GC-EI-TOF; MS; n TMS; RT:853.930 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$NAME: Elaidic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₁₂
CH$EXACT_MASS: 156.09390
CH$SMILES: CCc(c1)c(c2)c(ccc2)cc1
CH$IUPAC: InChI=1S/C12H12/c1-2-10-7-5-8-11-6-3-4-9-12(10)11/h3-9H,2H2,1H3
CH$LINK: CAS 112-79-8
CH$LINK: CHEBI 262901
CH$LINK: CHEMSPIDER 13677
CH$LINK: PUBCHEM CID:14315
CH$LINK: INCHIKEY ZMXIYERNXPIYFR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10870852

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$CHROMATOGRAPHY: RETENTION_INDEX 2223.731
AC$CHROMATOGRAPHY: RETENTION_TIME 853.930 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00mk-2900000000-419996efd4a5de369f8a
PK$NUM_PEAK: 189
PK$PEAK: m/z int. rel.int.
  85 58 58
  86 19 19
  87 15 15
  88 12 12
  89 45 45
  90 7 7
  91 58 58
  92 18 18
  93 78 78
  94 45 45
  95 186 186
  96 305 305
  97 184 184
  98 215 215
  99 53 53
  100 7 7
  101 19 19
  102 6 6
  103 12 12
  104 2 2
  105 50 50
  106 13 13
  107 44 44
  108 29 29
  109 101 101
  110 107 107
  111 76 76
  112 40 40
  113 12 12
  114 3 3
  115 13 13
  116 106 106
  117 999 999
  118 109 109
  119 79 79
  120 16 16
  121 46 46
  122 17 17
  123 79 79
  124 47 47
  125 29 29
  126 13 13
  127 9 9
  128 10 10
  129 822 822
  130 114 114
  131 166 166
  132 186 186
  133 82 82
  134 40 40
  135 35 35
  136 11 11
  137 54 54
  138 38 38
  139 16 16
  140 6 6
  141 9 9
  142 10 10
  143 59 59
  144 12 12
  145 314 314
  146 45 45
  147 33 33
  148 18 18
  149 14 14
  150 7 7
  151 34 34
  152 47 47
  153 12 12
  154 3 3
  155 38 38
  156 13 13
  157 28 28
  158 11 11
  159 25 25
  160 5 5
  161 11 11
  162 4 4
  163 5 5
  164 6 6
  165 19 19
  166 28 28
  167 12 12
  168 7 7
  169 25 25
  170 11 11
  171 41 41
  172 17 17
  173 19 19
  174 6 6
  175 6 6
  176 2 2
  177 3 3
  178 2 2
  179 10 10
  180 42 42
  181 13 13
  182 4 4
  183 30 30
  184 11 11
  185 80 80
  186 21 21
  187 18 18
  188 9 9
  189 5 5
  190 2 2
  191 2 2
  192 1 1
  193 7 7
  194 7 7
  195 3 3
  196 1 1
  197 7 7
  198 2 2
  199 95 95
  200 18 18
  201 22 22
  202 3 3
  203 1 1
  204 1 1
  206 1 1
  207 8 8
  208 5 5
  209 3 3
  210 1 1
  211 6 6
  212 1 1
  213 15 15
  214 3 3
  215 4 4
  216 1 1
  217 1 1
  220 10 10
  221 15 15
  222 47 47
  223 12 12
  224 2 2
  225 3 3
  226 1 1
  227 16 16
  228 3 3
  229 4 4
  230 1 1
  235 7 7
  236 9 9
  237 1 1
  239 2 2
  241 14 14
  242 4 4
  243 4 4
  244 1 1
  245 1 1
  246 4 4
  247 2 2
  249 1 1
  253 2 2
  255 7 7
  256 2 2
  257 9 9
  258 4 4
  259 1 1
  263 1 1
  264 43 43
  265 12 12
  266 2 2
  267 1 1
  269 2 2
  270 1 1
  271 4 4
  272 5 5
  273 1 1
  281 1 1
  283 2 2
  286 2 2
  295 3 3
  296 1 1
  297 1 1
  299 1 1
  311 3 3
  312 1 1
  313 1 1
  338 7 7
  339 151 151
  340 61 61
  341 17 17
  342 3 3
  354 18 18
  355 8 8
  356 1 1
//