ACCESSION: MSBNK-RIKEN-PR010233
RECORD_TITLE: Sebacic acid; GC-EI-TOF; MS; 2 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Sebacic acid
CH$NAME: Decanedioic 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$LINK: CHEBI 9071
CH$LINK: CHEMPDB DEC
CH$LINK: KEGG C08277
CH$LINK: NIKKAJI J10.109E
CH$LINK: PUBCHEM 10475
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1881.1
AC$CHROMATOGRAPHY: RETENTION_TIME 491.362 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C16H34O4Si2
MS$FOCUSED_ION: DERIVATIVE_MASS 346.19956
MS$FOCUSED_ION: DERIVATIVE_TYPE 2 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00fr-9400000000-d288a779699c505fde08
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
  60 22 22
  61 85 85
  62 9 9
  63 9 9
  64 1 1
  65 6 6
  66 6 6
  67 64 64
  68 1 1
  69 61 61
  70 15 15
  71 20 20
  72 69 69
  73 999 999
  74 119 119
  75 769 769
  76 76 76
  77 102 102
  78 10 10
  79 85 85
  80 9 9
  81 79 79
  82 10 10
  83 54 54
  84 14 14
  85 24 24
  86 18 18
  87 9 9
  88 9 9
  89 15 15
  90 2 2
  91 21 21
  92 4 4
  93 75 75
  94 9 9
  95 51 51
  96 13 13
  97 81 81
  98 21 21
  99 23 23
  100 4 4
  101 17 17
  102 4 4
  103 9 9
  104 1 1
  105 19 19
  106 2 2
  107 49 49
  108 5 5
  109 7 7
  110 10 10
  111 12 12
  112 5 5
  113 3 3
  114 1 1
  115 10 10
  116 50 50
  117 165 165
  118 18 18
  119 25 25
  120 8 8
  121 60 60
  122 7 7
  123 6 6
  124 7 7
  125 63 63
  126 6 6
  127 2 2
  128 2 2
  129 208 208
  130 30 30
  131 47 47
  132 18 18
  133 30 30
  134 5 5
  135 3 3
  136 1 1
  137 13 13
  138 43 43
  139 13 13
  140 1 1
  141 3 3
  142 2 2
  143 19 19
  144 3 3
  145 18 18
  146 3 3
  147 84 84
  148 23 23
  149 126 126
  150 19 19
  151 12 12
  152 1 1
  153 1 1
  155 6 6
  156 9 9
  157 12 12
  158 5 5
  159 11 11
  160 2 2
  161 1 1
  162 1 1
  163 2 2
  165 2 2
  166 34 34
  167 10 10
  168 1 1
  169 3 3
  170 7 7
  171 9 9
  172 2 2
  173 9 9
  174 2 2
  175 1 1
  177 1 1
  181 2 2
  182 1 1
  183 6 6
  184 1 1
  185 27 27
  186 4 4
  187 3 3
  189 4 4
  190 2 2
  191 2 2
  195 1 1
  197 5 5
  198 1 1
  199 9 9
  200 2 2
  201 1 1
  202 5 5
  203 7 7
  204 51 51
  205 13 13
  206 5 5
  207 1 1
  211 2 2
  213 11 11
  214 5 5
  215 81 81
  216 14 14
  217 43 43
  218 10 10
  219 4 4
  223 5 5
  224 1 1
  228 14 14
  229 3 3
  230 1 1
  231 2 2
  238 1 1
  239 3 3
  241 1 1
  256 1 1
  257 2 2
  259 2 2
  287 6 6
  288 1 1
  313 1 1
  315 6 6
  316 2 2
  330 4 4
  331 79 79
  332 22 22
  333 8 8
  334 1 1
//