ACCESSION: MSBNK-Osaka_Univ-OUF00124
RECORD_TITLE: Behenic acid; GC-EI-TOF; MS; n TMS; RT:987.066 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$NAME: Behenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₂H₄₄O₂
CH$EXACT_MASS: 340.33413
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
CH$LINK: CAS 112-85-6
CH$LINK: CHEBI 23858 28941
CH$LINK: CHEMSPIDER 7923
CH$LINK: KEGG C08281
CH$LINK: LIPIDMAPS LMFA01010022
CH$LINK: PUBCHEM CID:8215
CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3026930

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$CHROMATOGRAPHY: RETENTION_INDEX 2637.536
AC$CHROMATOGRAPHY: RETENTION_TIME 987.066 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0900000000-3bbb6d3ae586b9b33415
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  85 43 43
  86 10 10
  87 10 10
  88 6 6
  89 31 31
  90 4 4
  91 11 11
  92 2 2
  93 21 21
  94 4 4
  95 62 62
  96 12 12
  97 73 73
  98 54 54
  99 27 27
  100 4 4
  101 12 12
  102 4 4
  103 5 5
  105 23 23
  106 2 2
  107 13 13
  108 1 1
  109 24 24
  110 5 5
  111 36 36
  112 14 14
  113 7 7
  114 2 2
  115 11 11
  116 61 61
  117 999 999
  118 111 111
  119 43 43
  120 3 3
  121 14 14
  122 2 2
  123 9 9
  124 3 3
  125 10 10
  126 4 4
  127 6 6
  128 5 5
  129 460 460
  130 72 72
  131 134 134
  132 537 537
  133 143 143
  134 31 31
  135 15 15
  136 2 2
  137 4 4
  138 1 1
  139 4 4
  140 3 3
  141 4 4
  142 2 2
  143 45 45
  144 7 7
  145 316 316
  146 44 44
  147 16 16
  148 1 1
  149 5 5
  151 1 1
  153 3 3
  154 5 5
  155 4 4
  157 9 9
  158 2 2
  159 26 26
  160 4 4
  161 1 1
  163 1 1
  167 2 2
  168 2 2
  169 1 1
  171 20 20
  172 5 5
  173 7 7
  174 5 5
  177 1 1
  181 1 1
  185 34 34
  186 10 10
  187 23 23
  188 9 9
  189 1 1
  199 7 7
  200 1 1
  201 63 63
  202 11 11
  203 3 3
  210 1 1
  213 5 5
  214 1 1
  215 6 6
  216 1 1
  227 8 8
  228 2 2
  229 3 3
  230 1 1
  241 8 8
  242 2 2
  243 8 8
  244 2 2
  255 5 5
  256 1 1
  257 10 10
  258 3 3
  269 4 4
  270 1 1
  271 3 3
  272 1 1
  279 1 1
  283 3 3
  284 1 1
  285 2 2
  297 3 3
  298 1 1
  299 2 2
  300 1 1
  311 1 1
  312 1 1
  313 5 5
  314 2 2
  327 2 2
  328 1 1
  353 6 6
  354 5 5
  355 3 3
  356 1 1
  369 6 6
  370 4 4
  371 2 2
  396 11 11
  397 83 83
  398 54 54
  399 17 17
  400 4 4
  411 2 2
  412 26 26
  413 17 17
  414 5 5
  415 1 1
//