ACCESSION: MSBNK-Kazusa-KZ000057
RECORD_TITLE: Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP:93
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_01587_P000008

CH$NAME: Linolenic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₀O₂
CH$EXACT_MASS: 278.22458
CH$SMILES: CCC=CCC=CCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
CH$LINK: CAS 463-40-1
CH$LINK: KEGG C06427
CH$LINK: INCHIKEY DTOSIQBPPRVQHS-PDBXOOCHSA-N
CH$LINK: COMPTOX DTXSID7025506

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 2298.3
AC$CHROMATOGRAPHY: RETENTION_TIME 1030.36 sec

MS$FOCUSED_ION: BASE_PEAK 93
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-052f-7900000000-8765cf82603feb1b448f
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  82 177 177
  83 157 157
  84 31 31
  85 60 60
  86 5 5
  87 243 243
  88 24 24
  89 15 15
  90 6 6
  91 719 719
  92 147 147
  93 999 999
  94 459 459
  95 857 857
  96 144 144
  97 116 116
  98 29 29
  99 30 30
  100 5 5
  101 71 71
  102 13 13
  103 41 41
  104 25 25
  105 246 246
  106 82 82
  107 486 486
  108 663 663
  109 247 247
  110 46 46
  111 47 47
  112 8 8
  113 12 12
  114 5 5
  115 78 78
  116 18 18
  117 90 90
  118 19 19
  119 121 121
  120 54 54
  121 363 363
  122 217 217
  123 88 88
  124 16 16
  125 20 20
  126 4 4
  127 13 13
  128 15 15
  129 56 56
  130 12 12
  131 90 90
  132 18 18
  133 76 76
  134 33 33
  135 245 245
  136 169 169
  137 41 41
  138 7 7
  139 9 9
  140 6 6
  141 15 15
  142 3 3
  143 37 37
  144 9 9
  145 35 35
  146 11 11
  147 63 63
  148 20 20
  149 173 173
  150 87 87
  151 18 18
  152 3 3
  153 6 6
  154 7 7
  155 5 5
  156 1 1
  157 20 20
  158 5 5
  159 16 16
  160 7 7
  161 32 32
  162 19 19
  163 62 62
  164 43 43
  165 10 10
  166 3 3
  167 6 6
  168 8 8
  169 2 2
  170 1 1
  171 14 14
  172 4 4
  173 59 59
  174 10 10
  175 29 29
  176 8 8
  177 18 18
  178 18 18
  179 5 5
  180 3 3
  181 6 6
  182 4 4
  183 1 1
  185 9 9
  186 3 3
  187 7 7
  188 2 2
  189 13 13
  190 4 4
  191 29 29
  192 12 12
  193 5 5
  194 3 3
  195 3 3
  196 3 3
  197 1 1
  199 6 6
  200 1 1
  201 2 2
  203 9 9
  204 5 5
  205 4 4
  206 3 3
  207 5 5
  208 3 3
  209 2 2
  210 3 3
  211 1 1
  213 4 4
  214 1 1
  216 1 1
  217 9 9
  218 3 3
  219 1 1
  221 3 3
  222 3 3
  223 8 8
  224 4 4
  225 1 1
  231 5 5
  232 2 2
  233 1 1
  235 5 5
  236 31 31
  237 6 6
  238 3 3
  243 2 2
  249 7 7
  250 3 3
  251 1 1
  260 1 1
  261 17 17
  262 3 3
  263 12 12
  264 3 3
  292 18 18
  293 3 3
//