ACCESSION: MSBNK-RIKEN-PR010199
RECORD_TITLE: Linoleic 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$NAME: Linoleic acid
CH$NAME: 9-cis,12-cis-Octadecadienoic acid
CH$NAME: (9Z,12Z)-Octadecadienoic acid
CH$NAME: Linoleate
CH$NAME: 9-cis,12-cis-Octadecadienoate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₂O₂
CH$EXACT_MASS: 280.24023
CH$SMILES: CCCCCC=CCC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
CH$LINK: CAS 60-33-3
CH$LINK: CHEBI 30245
CH$LINK: KEGG C01595
CH$LINK: NIKKAJI J4.801A
CH$LINK: PUBCHEM 4750
CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N
CH$LINK: COMPTOX DTXSID2025505

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$CHROMATOGRAPHY: RETENTION_INDEX 2209.6
AC$CHROMATOGRAPHY: RETENTION_TIME 554.721 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$SPLASH: splash10-00vi-9300000000-c92dac639ced59eb5dbe
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  60 20 20
  61 84 84
  62 11 11
  63 16 16
  64 4 4
  65 96 96
  66 68 68
  67 741 741
  68 31 31
  69 93 93
  70 25 25
  71 26 26
  72 52 52
  73 999 999
  74 114 114
  75 814 814
  76 82 82
  77 219 219
  78 64 64
  79 419 419
  80 201 201
  81 525 525
  82 209 209
  83 106 106
  84 30 30
  85 32 32
  86 13 13
  87 8 8
  88 7 7
  89 26 26
  90 4 4
  91 133 133
  92 32 32
  93 164 164
  94 124 124
  95 281 281
  96 168 168
  97 83 83
  98 21 21
  99 20 20
  100 3 3
  101 11 11
  102 3 3
  103 9 9
  104 8 8
  105 53 53
  106 22 22
  107 93 93
  108 76 76
  109 123 123
  110 89 89
  111 36 36
  112 6 6
  113 5 5
  114 1 1
  115 8 8
  116 40 40
  117 203 203
  118 26 26
  119 39 39
  120 18 18
  121 101 101
  122 51 51
  123 58 58
  124 41 41
  125 19 19
  126 3 3
  127 4 4
  128 4 4
  129 258 258
  130 35 35
  131 76 76
  132 27 27
  133 31 31
  134 12 12
  135 89 89
  136 65 65
  137 32 32
  138 25 25
  139 11 11
  140 2 2
  141 5 5
  142 3 3
  143 25 25
  144 4 4
  145 48 48
  146 11 11
  147 14 14
  148 5 5
  149 53 53
  150 81 81
  151 23 23
  152 13 13
  153 7 7
  154 2 2
  155 12 12
  156 4 4
  157 13 13
  158 4 4
  159 16 16
  160 4 4
  161 7 7
  162 3 3
  163 25 25
  164 37 37
  165 11 11
  166 8 8
  167 5 5
  168 2 2
  169 6 6
  170 3 3
  171 12 12
  172 4 4
  173 18 18
  174 5 5
  175 4 4
  176 1 1
  177 14 14
  178 47 47
  179 12 12
  180 3 3
  181 4 4
  182 2 2
  183 8 8
  184 2 2
  185 9 9
  186 3 3
  187 14 14
  188 3 3
  189 2 2
  191 6 6
  192 5 5
  193 1 1
  194 1 1
  195 2 2
  196 1 1
  197 2 2
  198 1 1
  199 10 10
  200 2 2
  201 10 10
  202 2 2
  203 1 1
  205 4 4
  206 4 4
  207 1 1
  208 1 1
  209 1 1
  211 3 3
  212 1 1
  213 4 4
  214 1 1
  215 6 6
  216 2 2
  217 1 1
  218 2 2
  219 2 2
  220 22 22
  221 5 5
  225 2 2
  226 1 1
  227 3 3
  228 1 1
  229 4 4
  230 1 1
  233 2 2
  234 7 7
  235 1 1
  239 2 2
  240 1 1
  241 2 2
  243 3 3
  244 1 1
  245 1 1
  253 1 1
  255 1 1
  257 1 1
  261 1 1
  262 49 49
  263 11 11
  264 1 1
  267 1 1
  336 5 5
  337 59 59
  338 17 17
  339 4 4
  352 5 5
  353 1 1
//