ACCESSION: MSBNK-Osaka_Univ-OUF00311
RECORD_TITLE: Lignoceric acid; GC-EI-TOF; MS; n TMS; RT:1043.988 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$NAME: Lignoceric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₄H₄₈O₂
CH$EXACT_MASS: 368.36543
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C24H48O2/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/h2-23H2,1H3,(H,25,26)
CH$LINK: CAS 557-59-5
CH$LINK: CHEBI 28866 31014
CH$LINK: CHEMSPIDER 10724
CH$LINK: KEGG C08320
CH$LINK: LIPIDMAPS LMFA01010024
CH$LINK: PUBCHEM CID:11197
CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021664

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$CHROMATOGRAPHY: RETENTION_INDEX 2836.271
AC$CHROMATOGRAPHY: RETENTION_TIME 1043.988 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-1900000000-3507c183bf018486d18f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  85 53 53
  86 11 11
  87 10 10
  88 5 5
  89 30 30
  90 5 5
  91 12 12
  92 2 2
  93 23 23
  94 4 4
  95 68 68
  96 14 14
  97 86 86
  98 60 60
  99 28 28
  100 4 4
  101 12 12
  102 4 4
  103 6 6
  105 22 22
  106 2 2
  107 14 14
  108 2 2
  109 27 27
  110 5 5
  111 42 42
  112 16 16
  113 8 8
  114 2 2
  115 11 11
  116 59 59
  117 999 999
  118 111 111
  119 44 44
  120 3 3
  121 16 16
  122 2 2
  123 11 11
  124 3 3
  125 12 12
  126 5 5
  127 7 7
  128 5 5
  129 475 475
  130 73 73
  131 132 132
  132 566 566
  133 162 162
  134 34 34
  135 18 18
  136 3 3
  137 5 5
  138 1 1
  139 5 5
  140 3 3
  141 4 4
  142 3 3
  143 47 47
  144 8 8
  145 356 356
  146 49 49
  147 18 18
  148 1 1
  149 6 6
  150 1 1
  151 1 1
  153 4 4
  154 6 6
  155 5 5
  156 1 1
  157 9 9
  158 2 2
  159 28 28
  160 5 5
  161 1 1
  163 2 2
  165 1 1
  167 2 2
  168 2 2
  169 2 2
  171 22 22
  172 6 6
  173 7 7
  174 6 6
  175 1 1
  177 1 1
  181 1 1
  185 38 38
  186 11 11
  187 26 26
  188 11 11
  189 2 2
  199 7 7
  200 1 1
  201 71 71
  202 13 13
  203 4 4
  213 6 6
  214 1 1
  215 6 6
  216 1 1
  227 8 8
  228 2 2
  229 4 4
  230 1 1
  241 8 8
  242 2 2
  243 9 9
  244 3 3
  255 5 5
  256 1 1
  257 10 10
  258 3 3
  269 5 5
  270 1 1
  271 2 2
  272 1 1
  283 4 4
  284 1 1
  285 3 3
  286 1 1
  297 3 3
  298 1 1
  299 3 3
  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 4 4
  342 1 1
  355 2 2
  356 1 1
  381 5 5
  382 5 5
  383 3 3
  384 1 1
  396 1 1
  397 5 5
  398 5 5
  399 3 3
  400 1 1
  424 13 13
  425 71 71
  426 50 50
  427 17 17
  428 4 4
  439 3 3
  440 29 29
  441 20 20
  442 7 7
  443 1 1
//