MassBank Record: KZ000057



 Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP:93 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000057
RECORD_TITLE: Linolenic acid; GC-EI-TOF; MS; 1 TMS; BP:93
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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