ACCESSION: MSBNK-Osaka_Univ-OUF00401
RECORD_TITLE: Stearic acid; GC-EI-TOF; MS; n TMS; RT:860.318 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$NAME: Octadecanoate
CH$NAME: Stearic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₆O₂
CH$EXACT_MASS: 284.27153
CH$SMILES: CCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS 57-11-4
CH$LINK: CHEBI 25629 28842 9254
CH$LINK: CHEMSPIDER 5091
CH$LINK: KEGG C01530 C13961 C13966 D00119 D02184 D02189 D02523 D03310
CH$LINK: LIPIDMAPS LMFA01010018
CH$LINK: PUBCHEM CID:5281
CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8021642

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$CHROMATOGRAPHY: RETENTION_INDEX 2242.247
AC$CHROMATOGRAPHY: RETENTION_TIME 860.318 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0159-0900000000-b87a9955374d11966ba6
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  85 35 35
  86 14 14
  87 11 11
  88 8 8
  89 33 33
  90 5 5
  91 11 11
  92 3 3
  93 25 25
  94 3 3
  95 59 59
  96 9 9
  97 57 57
  98 43 43
  99 25 25
  100 4 4
  101 16 16
  102 4 4
  103 5 5
  105 28 28
  106 2 2
  107 12 12
  108 1 1
  109 18 18
  110 3 3
  111 25 25
  112 12 12
  113 5 5
  114 2 2
  115 10 10
  116 64 64
  117 999 999
  118 101 101
  119 44 44
  120 2 2
  121 10 10
  122 1 1
  123 5 5
  124 1 1
  125 7 7
  126 4 4
  127 5 5
  128 4 4
  129 478 478
  130 62 62
  131 154 154
  132 453 453
  133 101 101
  134 24 24
  135 10 10
  136 1 1
  137 2 2
  139 3 3
  140 2 2
  141 3 3
  142 2 2
  143 41 41
  144 5 5
  145 242 242
  146 33 33
  147 11 11
  148 1 1
  149 2 2
  153 2 2
  154 5 5
  155 3 3
  157 10 10
  158 1 1
  159 24 24
  160 3 3
  161 1 1
  163 1 1
  167 2 2
  168 1 1
  169 1 1
  171 20 20
  172 3 3
  173 6 6
  174 4 4
  181 1 1
  185 28 28
  186 5 5
  187 17 17
  188 6 6
  199 7 7
  200 1 1
  201 46 46
  202 8 8
  203 2 2
  210 1 1
  213 5 5
  214 1 1
  215 6 6
  216 1 1
  223 2 2
  227 6 6
  228 1 1
  229 3 3
  230 1 1
  241 7 7
  242 1 1
  243 6 6
  244 1 1
  255 3 3
  256 1 1
  257 10 10
  258 2 2
  269 1 1
  271 3 3
  283 1 1
  297 7 7
  298 4 4
  299 2 2
  300 1 1
  311 1 1
  313 8 8
  314 3 3
  327 1 1
  340 5 5
  341 110 110
  342 45 45
  343 13 13
  344 2 2
  355 1 1
  356 18 18
  357 9 9
  358 1 1
//