ACCESSION: MSBNK-RIKEN-PR010200
RECORD_TITLE: Linolenic 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$NAME: Linolenic acid
CH$NAME: (9Z,12Z,15Z)-Octadecatrienoic acid
CH$NAME: 9,12,15-Octadecatrienoic acid
CH$NAME: alpha-Linolenate
CH$NAME: Linolenate
CH$NAME: alpha-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$LINK: CHEBI 27432
CH$LINK: CHEMPDB LNL
CH$LINK: KEGG C06427
CH$LINK: NIKKAJI J5.773H
CH$LINK: PUBCHEM 8662
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 2215.6
AC$CHROMATOGRAPHY: RETENTION_TIME 555.777 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C21H38O2Si
MS$FOCUSED_ION: DERIVATIVE_MASS 350.26411
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-004i-9300000000-302519a616eaed5fcc59
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  60 22 22
  61 93 93
  62 14 14
  63 26 26
  64 6 6
  65 133 133
  66 94 94
  67 683 683
  68 14 14
  69 65 65
  70 16 16
  71 18 18
  72 51 51
  73 999 999
  74 119 119
  75 904 904
  76 92 92
  77 364 364
  78 164 164
  79 953 953
  80 324 324
  81 327 327
  82 61 61
  83 61 61
  84 25 25
  85 31 31
  86 12 12
  87 9 9
  88 7 7
  89 28 28
  90 6 6
  91 356 356
  92 70 70
  93 408 408
  94 190 190
  95 363 363
  96 54 54
  97 42 42
  98 18 18
  99 21 21
  100 3 3
  101 12 12
  102 4 4
  103 19 19
  104 10 10
  105 133 133
  106 41 41
  107 192 192
  108 236 236
  109 93 93
  110 17 17
  111 17 17
  112 4 4
  113 5 5
  114 1 1
  115 18 18
  116 38 38
  117 183 183
  118 24 24
  119 80 80
  120 32 32
  121 131 131
  122 82 82
  123 32 32
  124 6 6
  125 7 7
  126 2 2
  127 3 3
  128 6 6
  129 238 238
  130 33 33
  131 100 100
  132 28 28
  133 59 59
  134 22 22
  135 92 92
  136 56 56
  137 16 16
  138 4 4
  139 4 4
  140 1 1
  141 3 3
  142 2 2
  143 27 27
  144 5 5
  145 76 76
  146 13 13
  147 38 38
  148 15 15
  149 74 74
  150 34 34
  151 8 8
  152 2 2
  153 2 2
  154 1 1
  155 6 6
  156 2 2
  157 18 18
  158 4 4
  159 22 22
  160 5 5
  161 20 20
  162 14 14
  163 33 33
  164 16 16
  165 5 5
  166 1 1
  167 2 2
  168 1 1
  169 5 5
  170 2 2
  171 17 17
  172 4 4
  173 35 35
  174 7 7
  175 13 13
  176 9 9
  177 11 11
  178 6 6
  179 2 2
  181 2 2
  182 1 1
  183 4 4
  184 1 1
  185 12 12
  186 3 3
  187 12 12
  188 2 2
  189 8 8
  190 4 4
  191 12 12
  192 6 6
  193 1 1
  195 1 1
  197 2 2
  199 7 7
  200 2 2
  201 6 6
  202 1 1
  203 5 5
  204 7 7
  205 3 3
  206 1 1
  209 1 1
  211 1 1
  212 1 1
  213 4 4
  214 1 1
  215 2 2
  216 1 1
  217 3 3
  218 4 4
  219 1 1
  223 1 1
  225 1 1
  227 3 3
  229 1 1
  231 2 2
  232 2 2
  235 1 1
  237 1 1
  239 1 1
  241 2 2
  242 1 1
  243 2 2
  249 1 1
  251 1 1
  253 1 1
  259 2 2
  260 5 5
  261 1 1
  263 2 2
  265 2 2
  277 2 2
  279 3 3
  280 1 1
  291 3 3
  292 1 1
  293 3 3
  294 3 3
  295 1 1
  305 1 1
  307 2 2
  308 1 1
  321 3 3
  322 1 1
  333 3 3
  334 3 3
  335 27 27
  336 7 7
  337 2 2
  350 6 6
  351 2 2
//