ACCESSION: MSBNK-Kazusa-KZ000071
RECORD_TITLE: Sebacic acid; GC-EI-TOF; MS; 2 TMS; BP:129
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01663_P000153

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: KEGG C08277
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1990.8
AC$CHROMATOGRAPHY: RETENTION_TIME 920.663 sec

MS$FOCUSED_ION: BASE_PEAK 129
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00mk-2910000000-944d83241331f8be19a6
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  82 56 56
  83 320 320
  84 88 88
  85 120 120
  86 88 88
  87 40 40
  88 41 41
  89 78 78
  90 15 15
  91 106 106
  92 28 28
  93 412 412
  94 54 54
  95 294 294
  96 75 75
  97 470 470
  98 121 121
  99 113 113
  100 17 17
  101 76 76
  102 16 16
  103 45 45
  104 8 8
  105 100 100
  106 14 14
  107 274 274
  108 27 27
  109 38 38
  110 59 59
  111 68 68
  112 32 32
  113 18 18
  114 7 7
  115 47 47
  116 236 236
  117 862 862
  118 93 93
  119 130 130
  120 46 46
  121 350 350
  122 41 41
  123 35 35
  124 41 41
  125 356 356
  126 32 32
  127 11 11
  128 11 11
  129 999 999
  130 144 144
  131 245 245
  132 99 99
  133 148 148
  134 24 24
  135 19 19
  136 4 4
  137 77 77
  138 240 240
  139 82 82
  140 9 9
  141 17 17
  142 9 9
  143 99 99
  144 14 14
  145 101 101
  146 18 18
  147 504 504
  148 130 130
  149 676 676
  150 99 99
  151 62 62
  152 7 7
  153 5 5
  154 1 1
  155 32 32
  156 48 48
  157 63 63
  158 27 27
  159 61 61
  160 10 10
  161 6 6
  162 9 9
  163 8 8
  164 3 3
  165 12 12
  166 186 186
  167 58 58
  168 7 7
  169 21 21
  170 36 36
  171 45 45
  172 11 11
  173 49 49
  174 10 10
  175 4 4
  176 1 1
  177 5 5
  178 1 1
  179 5 5
  180 2 2
  181 12 12
  182 4 4
  183 34 34
  184 7 7
  185 155 155
  186 26 26
  187 15 15
  188 3 3
  189 20 20
  190 8 8
  191 10 10
  192 2 2
  193 2 2
  195 7 7
  196 2 2
  197 28 28
  198 6 6
  199 50 50
  200 13 13
  201 7 7
  202 25 25
  203 32 32
  204 267 267
  205 66 66
  206 25 25
  207 4 4
  208 1 1
  210 1 1
  211 11 11
  212 2 2
  213 73 73
  214 29 29
  215 470 470
  216 83 83
  217 251 251
  218 54 54
  219 22 22
  220 3 3
  221 1 1
  222 1 1
  223 30 30
  224 6 6
  225 3 3
  227 1 1
  228 59 59
  229 13 13
  230 4 4
  231 11 11
  232 2 2
  233 1 1
  238 4 4
  239 13 13
  240 3 3
  241 5 5
  242 1 1
  243 1 1
  244 1 1
  245 3 3
  246 1 1
  255 3 3
  256 4 4
  257 14 14
  258 3 3
  259 14 14
  260 3 3
  261 1 1
  271 1 1
  273 4 4
  274 2 2
  275 1 1
  286 1 1
  287 36 36
  288 11 11
  289 4 4
  290 1 1
  303 1 1
  313 5 5
  314 5 5
  315 41 41
  316 14 14
  317 5 5
  318 1 1
  330 35 35
  331 435 435
  332 120 120
  333 45 45
  334 8 8
  335 1 1
  346 1 1
//