ACCESSION: MSBNK-Osaka_Univ-OUF00455
RECORD_TITLE: Sebacic acid; GC-EI-TOF; MS; n TMS; RT:727.742 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$NAME: Sebacic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₀H₁₈O₄
CH$EXACT_MASS: 202.12051
CH$SMILES: OC(=O)CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
CH$LINK: CAS 111-20-6
CH$LINK: CHEBI 41865 9071
CH$LINK: CHEMSPIDER 5004
CH$LINK: KEGG C08277
CH$LINK: LIPIDMAPS LMFA01170006
CH$LINK: PUBCHEM CID:5192
CH$LINK: INCHIKEY CXMXRPHRNRROMY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7026867

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$CHROMATOGRAPHY: RETENTION_INDEX 1888.431
AC$CHROMATOGRAPHY: RETENTION_TIME 727.742 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-00mk-1910000000-2e3fc1189a96874a25c9
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
  85 98 98
  86 76 76
  87 41 41
  88 43 43
  89 81 81
  90 17 17
  91 94 94
  92 22 22
  93 315 315
  94 43 43
  95 222 222
  96 67 67
  97 354 354
  98 100 100
  99 104 104
  100 19 19
  101 81 81
  102 18 18
  103 53 53
  104 8 8
  105 90 90
  106 11 11
  107 217 217
  108 24 24
  109 38 38
  110 48 48
  111 59 59
  112 26 26
  113 18 18
  114 3 3
  115 55 55
  116 245 245
  117 828 828
  118 98 98
  119 123 123
  120 44 44
  121 271 271
  122 33 33
  123 40 40
  124 37 37
  125 290 290
  126 29 29
  127 12 12
  128 11 11
  129 999 999
  130 146 146
  131 233 233
  132 101 101
  133 165 165
  134 33 33
  135 26 26
  136 5 5
  137 73 73
  138 208 208
  139 77 77
  140 10 10
  141 20 20
  142 11 11
  143 99 99
  144 18 18
  145 99 99
  146 20 20
  147 443 443
  148 116 116
  149 731 731
  150 109 109
  151 74 74
  152 7 7
  153 6 6
  155 32 32
  156 56 56
  157 72 72
  158 38 38
  159 67 67
  160 10 10
  161 8 8
  162 5 5
  163 8 8
  165 10 10
  166 186 186
  167 60 60
  168 12 12
  169 17 17
  170 40 40
  171 45 45
  172 9 9
  173 48 48
  174 7 7
  175 3 3
  176 1 1
  177 7 7
  178 3 3
  179 3 3
  181 14 14
  182 5 5
  183 32 32
  184 8 8
  185 148 148
  186 25 25
  187 19 19
  188 5 5
  189 21 21
  190 3 3
  191 11 11
  192 1 1
  194 2 2
  195 6 6
  197 23 23
  198 3 3
  199 44 44
  200 14 14
  201 10 10
  202 25 25
  203 44 44
  204 257 257
  205 70 70
  206 27 27
  207 3 3
  210 1 1
  211 10 10
  213 63 63
  214 28 28
  215 404 404
  216 72 72
  217 222 222
  218 55 55
  219 23 23
  220 3 3
  223 30 30
  224 5 5
  225 2 2
  227 2 2
  228 80 80
  229 16 16
  230 6 6
  231 9 9
  232 3 3
  238 3 3
  239 10 10
  240 3 3
  241 4 4
  245 2 2
  246 1 1
  255 2 2
  256 1 1
  257 14 14
  259 12 12
  260 4 4
  263 1 1
  265 1 1
  273 3 3
  286 1 1
  287 36 36
  288 6 6
  289 4 4
  297 2 2
  313 2 2
  314 3 3
  315 39 39
  316 14 14
  317 6 6
  318 3 3
  322 2 2
  327 2 2
  329 2 2
  330 16 16
  331 370 370
  332 122 122
  333 47 47
  334 8 8
  348 2 2
  349 3 3
  350 1 1
  357 1 1
  362 1 1
  393 2 2
  398 3 3
  409 2 2
  420 1 1
  423 1 1
  468 1 1
  494 1 1
//