ACCESSION: MSBNK-Kazusa-KZ000270
RECORD_TITLE: Stearic acid; GC-EI-TOF; MS; 1 TMS; BP:117
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01671_P000119

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: KEGG C01530
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 2291.7
AC$CHROMATOGRAPHY: RETENTION_TIME 1029.51 sec

MS$FOCUSED_ION: BASE_PEAK 117
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0159-1900000000-9cc966384906cd35537d
PK$NUM_PEAK: 137
PK$PEAK: m/z int. rel.int.
  82 17 17
  83 102 102
  84 40 40
  85 41 41
  86 14 14
  87 11 11
  88 7 7
  89 30 30
  90 4 4
  91 9 9
  92 1 1
  93 24 24
  94 4 4
  95 71 71
  96 12 12
  97 70 70
  98 51 51
  99 26 26
  100 3 3
  101 14 14
  102 4 4
  103 4 4
  105 27 27
  106 2 2
  107 11 11
  108 1 1
  109 20 20
  110 4 4
  111 28 28
  112 13 13
  113 5 5
  114 2 2
  115 9 9
  116 63 63
  117 999 999
  118 101 101
  119 42 42
  120 2 2
  121 11 11
  122 2 2
  123 7 7
  124 3 3
  125 8 8
  126 4 4
  127 5 5
  128 4 4
  129 456 456
  130 61 61
  131 165 165
  132 389 389
  133 84 84
  134 20 20
  135 10 10
  136 1 1
  137 2 2
  138 1 1
  139 4 4
  140 3 3
  141 3 3
  142 2 2
  143 37 37
  144 4 4
  145 253 253
  146 33 33
  147 13 13
  148 1 1
  149 4 4
  151 1 1
  153 2 2
  154 5 5
  155 3 3
  157 9 9
  158 1 1
  159 23 23
  160 3 3
  161 1 1
  163 1 1
  167 2 2
  168 2 2
  169 1 1
  171 18 18
  172 3 3
  173 6 6
  174 3 3
  181 2 2
  185 27 27
  186 2 2
  187 17 17
  188 5 5
  189 1 1
  195 1 1
  199 6 6
  200 1 1
  201 48 48
  202 8 8
  203 2 2
  210 1 1
  213 5 5
  214 1 1
  215 6 6
  216 1 1
  223 3 3
  227 6 6
  228 1 1
  229 3 3
  230 1 1
  241 6 6
  242 1 1
  243 6 6
  244 2 2
  255 4 4
  256 1 1
  257 10 10
  258 2 2
  269 1 1
  271 4 4
  272 1 1
  283 1 1
  285 1 1
  297 8 8
  298 3 3
  299 3 3
  300 1 1
  311 1 1
  313 8 8
  314 3 3
  315 1 1
  327 1 1
  340 7 7
  341 140 140
  342 39 39
  343 10 10
  344 1 1
  355 1 1
  356 12 12
  357 3 3
  358 1 1
//