ACCESSION: MSBNK-Osaka_Univ-OUF00274
RECORD_TITLE: Icosanoic acid; GC-EI-TOF; MS; n TMS; RT:926.071 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$NAME: Icosanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₀H₄₀O₂
CH$EXACT_MASS: 312.30283
CH$SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
CH$LINK: CAS 506-30-9
CH$LINK: CHEBI 28822 32360
CH$LINK: CHEMSPIDER 10035
CH$LINK: KEGG C06425
CH$LINK: LIPIDMAPS LMFA01010020
CH$LINK: PUBCHEM CID:10467
CH$LINK: INCHIKEY VKOBVWXKNCXXDE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060134

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$CHROMATOGRAPHY: RETENTION_INDEX 2439.647
AC$CHROMATOGRAPHY: RETENTION_TIME 926.071 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0900000000-cc7f30812c4ef45583b1
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 10 10
  87 11 11
  88 7 7
  89 31 31
  90 4 4
  91 11 11
  92 2 2
  93 21 21
  94 3 3
  95 55 55
  96 10 10
  97 61 61
  98 47 47
  99 25 25
  100 4 4
  101 14 14
  102 4 4
  103 5 5
  105 25 25
  106 2 2
  107 12 12
  108 2 2
  109 20 20
  110 4 4
  111 30 30
  112 12 12
  113 6 6
  114 2 2
  115 10 10
  116 65 65
  117 999 999
  118 105 105
  119 45 45
  120 3 3
  121 12 12
  122 2 2
  123 9 9
  124 3 3
  125 9 9
  126 4 4
  127 6 6
  128 5 5
  129 482 482
  130 68 68
  131 149 149
  132 526 526
  133 127 127
  134 30 30
  135 13 13
  136 2 2
  137 3 3
  138 1 1
  139 4 4
  140 3 3
  141 4 4
  142 3 3
  143 45 45
  144 7 7
  145 298 298
  146 41 41
  147 15 15
  148 1 1
  149 4 4
  151 1 1
  153 3 3
  154 5 5
  155 5 5
  156 1 1
  157 10 10
  158 2 2
  159 27 27
  160 5 5
  161 1 1
  163 1 1
  167 2 2
  168 2 2
  169 1 1
  171 22 22
  172 5 5
  173 7 7
  174 5 5
  181 1 1
  182 1 1
  183 1 1
  185 35 35
  186 9 9
  187 24 24
  188 9 9
  189 2 2
  195 1 1
  196 1 1
  199 8 8
  200 1 1
  201 60 60
  202 11 11
  203 3 3
  209 1 1
  213 7 7
  214 1 1
  215 6 6
  216 1 1
  227 9 9
  228 2 2
  229 6 6
  230 1 1
  238 1 1
  241 8 8
  242 2 2
  243 10 10
  244 3 3
  251 1 1
  255 5 5
  256 1 1
  257 8 8
  258 2 2
  269 5 5
  270 1 1
  271 3 3
  272 1 1
  283 4 4
  284 1 1
  285 7 7
  286 2 2
  297 1 1
  299 5 5
  300 1 1
  311 1 1
  313 2 2
  325 8 8
  326 5 5
  327 3 3
  328 1 1
  339 1 1
  340 1 1
  341 9 9
  342 4 4
  343 3 3
  355 1 1
  368 10 10
  369 117 117
  370 54 54
  371 15 15
  372 3 3
  383 1 1
  384 29 29
  385 14 14
  386 4 4
//