MassBank Record: JP003373



 METHYL ABIETATE; EI-B; MS 
Mass Spectrum
Chemical Structure
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ACCESSION: JP003373
RECORD_TITLE: METHYL ABIETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: METHYL ABIETATE CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H32O2 CH$EXACT_MASS: 316.24023 CH$SMILES: COC(=O)C(C)(C3)C([H])(C1)C(C)(CC3)C([H])(C2)C(C=C(C(C)C)C2)=C1 CH$IUPAC: InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1
AC$INSTRUMENT: JEOL JMS-01-SG-2 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0673-3974000000-c35c3813158a34fded20 PK$NUM_PEAK: 148 PK$PEAK: m/z int. rel.int. 51 2.2 22 53 8.1 81 54 22.6 226 55 2 20 56 3.1 31 58 5.4 54 65 4.7 47 67 1.24 12 68 2.6 26 69 9.6 96 73 2 20 77 1.02 10 78 3.4 34 79 16.1 161 80 3.1 31 81 1.74 17 82 2.7 27 83 3.6 36 91 24.6 246 92 0.74 7 93 16.1 161 94 3.9 39 95 11.3 113 96 0.2 2 97 3.1 31 101 4 40 103 2.6 26 104 0.22 2 105 22.3 223 106 6.9 69 107 14.6 146 108 0.39 4 109 13.7 137 110 2 20 115 7.7 77 116 0.33 3 117 12.1 121 118 3 30 119 13.7 137 120 0.53 5 121 28.7 287 122 5.4 54 123 9.1 91 127 0.2 2 128 8.5 85 129 11 110 130 3.5 35 131 1.47 15 132 3.6 36 133 16.7 167 134 8.2 82 135 1.27 13 136 9.6 96 137 3 30 141 6.8 68 142 0.44 4 143 11.3 113 144 3.1 31 145 10.1 101 146 0.96 10 147 9.5 95 148 11.4 114 149 7.8 78 150 0.35 4 151 2.7 27 152 2 20 153 3.8 38 154 0.2 2 155 6.2 62 156 2 20 157 8.2 82 158 0.29 3 159 11.1 111 160 3.8 38 161 6.4 64 162 0.21 2 163 2.4 24 165 3.6 36 167 3.5 35 169 0.48 5 171 5.7 57 172 2.2 22 173 9.9 99 174 0.33 3 175 6.2 62 177 2.5 25 180 5.7 57 181 0.9 9 182 2.2 22 183 5.2 52 185 12.9 129 186 0.4 4 187 15.7 157 188 4.5 45 189 4.1 41 195 0.26 3 197 10 100 198 2 20 199 6.6 66 200 0.29 3 201 7.8 78 202 2.2 22 211 3.6 36 213 1.79 18 214 4.8 48 215 6.9 69 216 3 30 223 0.26 3 225 4.7 47 227 6.2 62 228 2 20 229 0.29 3 237 2.7 27 238 3.4 34 239 75.7 757 240 1.61 16 241 50 500 242 11.9 119 243 19.3 193 244 0.41 4 254 3.6 36 255 7.7 77 256 40.1 401 257 33.1 331 258 16.6 166 259 7.8 78 260 2.4 24 269 0.2 2 271 2.7 27 272 3.4 34 273 9.7 97 274 0.54 5 275 5.7 57 286 2 20 287 4.4 44 288 0.26 3 299 23.1 231 300 5.4 54 301 27 270 302 0.74 7 303 7.7 77 304 1.9 19 314 22.6 226 315 0.71 7 316 99.99 999 317 26.3 263 318 14.4 144 319 3 30 //