ACCESSION: MSBNK-Osaka_Univ-OUF00400
RECORD_TITLE: Octacosanoic acid; GC-EI-TOF; MS; n TMS; RT:1148.862 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$NAME: Octacosanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₈H₅₆O₂
CH$EXACT_MASS: 424.42803
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
CH$LINK: CAS 506-48-9
CH$LINK: CHEBI 31001 31002
CH$LINK: CHEMSPIDER 10038
CH$LINK: LIPIDMAPS LMFA01010028
CH$LINK: PUBCHEM CID:10470
CH$LINK: INCHIKEY UTOPWMOLSKOLTQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2075051

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$CHROMATOGRAPHY: RETENTION_INDEX 3237.017
AC$CHROMATOGRAPHY: RETENTION_TIME 1148.862 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-015a-1900000000-58c72f07b64a0561338d
PK$NUM_PEAK: 165
PK$PEAK: m/z int. rel.int.
  85 93 93
  86 15 15
  87 12 12
  88 6 6
  89 38 38
  90 6 6
  91 15 15
  92 3 3
  93 26 26
  94 6 6
  95 90 90
  96 21 21
  97 127 127
  98 79 79
  99 37 37
  100 5 5
  101 14 14
  102 4 4
  103 7 7
  104 1 1
  105 26 26
  106 2 2
  107 17 17
  108 2 2
  109 39 39
  110 8 8
  111 63 63
  112 24 24
  113 12 12
  114 2 2
  115 12 12
  116 61 61
  117 999 999
  118 106 106
  119 46 46
  120 2 2
  121 22 22
  122 3 3
  123 17 17
  124 5 5
  125 20 20
  126 6 6
  127 11 11
  128 6 6
  129 518 518
  130 72 72
  131 128 128
  132 586 586
  133 209 209
  134 43 43
  135 25 25
  136 3 3
  137 8 8
  138 2 2
  139 7 7
  140 4 4
  141 6 6
  142 4 4
  143 57 57
  144 7 7
  145 441 441
  146 61 61
  147 23 23
  148 2 2
  149 8 8
  150 1 1
  151 2 2
  152 1 1
  153 4 4
  154 8 8
  155 5 5
  156 1 1
  157 11 11
  158 2 2
  159 35 35
  160 5 5
  161 1 1
  163 3 3
  165 1 1
  167 3 3
  168 2 2
  169 2 2
  171 27 27
  172 4 4
  173 8 8
  174 9 9
  175 1 1
  177 1 1
  181 1 1
  185 48 48
  186 11 11
  187 34 34
  188 16 16
  189 3 3
  191 1 1
  196 1 1
  197 1 1
  199 8 8
  200 1 1
  201 91 91
  202 18 18
  203 5 5
  213 5 5
  215 7 7
  216 1 1
  227 10 10
  228 1 1
  229 4 4
  230 1 1
  241 7 7
  242 2 2
  243 11 11
  244 4 4
  255 5 5
  256 1 1
  257 13 13
  258 2 2
  269 4 4
  270 1 1
  271 2 2
  283 5 5
  284 1 1
  285 2 2
  297 4 4
  298 1 1
  299 2 2
  300 1 1
  311 2 2
  312 1 1
  313 2 2
  325 2 2
  326 1 1
  327 1 1
  339 1 1
  340 1 1
  341 1 1
  355 1 1
  363 1 1
  367 1 1
  369 1 1
  382 1 1
  397 2 2
  398 1 1
  411 1 1
  425 1 1
  437 5 5
  438 6 6
  439 3 3
  440 1 1
  453 5 5
  454 4 4
  455 4 4
  456 1 1
  479 2 2
  480 19 19
  481 71 71
  482 56 56
  483 21 21
  484 4 4
  485 1 1
  495 5 5
  496 36 36
  497 33 33
  498 13 13
  499 2 2
//