ACCESSION: MSBNK-RIKEN-PR010237
RECORD_TITLE: Stearic acid; GC-EI-TOF; MS; 1 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Stearic acid
CH$NAME: Stearate
CH$NAME: Octadecanoic acid
CH$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 28842
CH$LINK: CHEMPDB STE
CH$LINK: KEGG C01530
CH$LINK: NIKKAJI J1.379J
CH$LINK: PUBCHEM 4692
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$CHROMATOGRAPHY: RETENTION_INDEX 2236
AC$CHROMATOGRAPHY: RETENTION_TIME 559.045 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C21H44O2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 356.31106
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-0100-9700000000-979da356343fa0697993
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  60 17 17
  61 68 68
  62 6 6
  63 5 5
  64 1 1
  65 7 7
  66 4 4
  67 76 76
  68 3 3
  69 70 70
  70 32 32
  71 59 59
  72 50 50
  73 999 999
  74 112 112
  75 671 671
  76 66 66
  77 71 71
  78 6 6
  79 35 35
  80 5 5
  81 64 64
  82 12 12
  83 77 77
  84 28 28
  85 34 34
  86 12 12
  87 9 9
  88 6 6
  89 25 25
  90 4 4
  91 10 10
  92 2 2
  93 20 20
  94 3 3
  95 52 52
  96 8 8
  97 50 50
  98 38 38
  99 21 21
  100 3 3
  101 13 13
  102 4 4
  103 4 4
  105 21 21
  106 2 2
  107 10 10
  108 1 1
  109 16 16
  110 3 3
  111 23 23
  112 11 11
  113 5 5
  114 1 1
  115 8 8
  116 51 51
  117 795 795
  118 79 79
  119 35 35
  120 2 2
  121 9 9
  122 1 1
  123 6 6
  124 2 2
  125 6 6
  126 3 3
  127 4 4
  128 3 3
  129 362 362
  130 47 47
  131 112 112
  132 351 351
  133 77 77
  134 19 19
  135 8 8
  136 1 1
  137 2 2
  138 1 1
  139 3 3
  140 2 2
  141 3 3
  142 2 2
  143 29 29
  144 4 4
  145 180 180
  146 25 25
  147 9 9
  148 1 1
  149 3 3
  151 1 1
  153 2 2
  154 4 4
  155 3 3
  156 1 1
  157 8 8
  158 1 1
  159 18 18
  160 3 3
  161 1 1
  163 1 1
  167 2 2
  168 1 1
  169 1 1
  171 15 15
  172 2 2
  173 5 5
  174 3 3
  181 1 1
  185 22 22
  186 4 4
  187 14 14
  188 5 5
  189 1 1
  195 1 1
  199 6 6
  200 1 1
  201 39 39
  202 7 7
  203 2 2
  210 1 1
  213 5 5
  214 1 1
  215 5 5
  216 1 1
  223 2 2
  227 5 5
  228 1 1
  229 3 3
  230 1 1
  241 6 6
  242 1 1
  243 5 5
  244 1 1
  255 3 3
  256 1 1
  257 9 9
  258 2 2
  269 1 1
  271 3 3
  283 1 1
  285 1 1
  297 7 7
  298 2 2
  299 2 2
  311 1 1
  313 7 7
  314 2 2
  327 1 1
  340 8 8
  341 109 109
  342 34 34
  343 9 9
  344 1 1
  355 1 1
  356 17 17
  357 5 5
  358 1 1
//