MassBank Record: JP011063



 ABIETIC ACID; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP011063
RECORD_TITLE: ABIETIC ACID; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: YAMAMOTO MDEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV., DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: ABIETIC ACID CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H30O2 CH$EXACT_MASS: 302.22458 CH$SMILES: CC(C)C(C3)=CC(=C2)C([H])(C3)C(C)(C1)C([H])(C2)C(C)(C(O)=O)CC1 CH$IUPAC: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1 CH$LINK: CAS 514-10-3 CH$LINK: INCHIKEY RSWGJHLUYNHPMX-ONCXSQPRSA-N
AC$INSTRUMENT: HITACHI M-80 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-7941000000-fe7ac54ea33edec7d742 PK$NUM_PEAK: 248 PK$PEAK: m/z int. rel.int. 14 3.08 31 15 12.39 124 16 3 30 17 18.91 189 19 1.35 14 26 3.35 34 27 13.25 133 28 9.49 95 29 21.91 219 31 2.54 25 32 1.43 14 38 1.75 18 39 13.76 138 40 2.43 24 41 43.96 440 42 10.68 107 43 99.99 999 44 10.61 106 45 17.71 177 46 2.49 25 51 2.29 23 52 1.16 12 53 9.51 95 54 1.7 17 55 20.21 202 56 3.25 33 57 3.93 39 58 10.22 102 59 6.87 69 60 8.83 88 61 1.03 10 63 1.22 12 65 6.13 61 66 2.07 21 67 12.94 129 68 3.14 31 69 8.95 90 70 1.52 15 71 4.8 48 73 3.39 34 74 2.31 23 76 1.07 11 77 15.43 154 78 4.95 50 79 20.44 204 80 4.8 48 81 19.31 193 82 4.38 44 83 4.35 44 84 1.97 20 85 2.58 26 86 1.12 11 87 4.38 44 88 1.12 11 89 1.55 16 91 32.45 325 92 8.59 86 93 19.19 192 94 4.2 42 95 11.44 114 96 2.35 24 97 3.63 36 98 1.15 12 99 1.78 18 100 1.35 14 101 1.53 15 102 1.47 15 103 4.82 48 104 3.49 35 105 29.16 292 106 6.61 66 107 17.62 176 108 7.35 74 109 21.19 212 110 7.64 76 111 4.97 50 112 2.14 21 113 1.98 20 114 1.43 14 115 14.06 141 116 5.17 52 117 15.1 151 118 3.83 38 119 15.91 159 120 5.37 54 121 27.27 273 122 6.18 62 123 11.74 117 124 2.3 23 125 2.72 27 126 1.9 19 127 4.65 47 128 12.88 129 129 14.61 146 130 4.24 42 131 20.1 201 132 4.34 43 133 16.13 161 134 8.79 88 135 13.01 130 136 19.22 192 137 5.23 52 138 2.01 20 139 9.25 93 140 2.04 20 141 14.35 144 142 7.28 73 143 14.54 145 144 4.1 41 145 13.1 131 146 7.41 74 147 11.63 116 148 13.44 134 149 9.51 95 150 3.31 33 151 4.07 41 152 5.67 57 153 7.2 72 154 4.55 46 155 10.55 106 156 4 40 157 12.17 122 158 3.49 35 159 10.8 108 161 5.32 53 162 4.04 40 163 3.44 34 164 1.62 16 165 6.92 69 166 5.28 53 167 10.31 103 168 3.31 33 169 6.12 61 170 2.28 23 171 7.11 71 172 2.65 27 173 6.46 65 174 2.07 21 175 3.3 33 176 1.34 13 177 1.61 16 178 3.03 30 179 3.22 32 180 1.87 19 181 4.09 41 182 1.75 18 183 5.57 56 184 2.1 21 185 7.94 79 186 2.91 29 187 7.1 71 188 2.41 24 189 2.98 30 190 1.23 12 191 1.73 17 192 1.07 11 193 2.24 22 194 1.11 11 195 7.41 74 196 2.15 22 197 11.95 120 198 2.9 29 199 6.51 65 200 2.82 28 201 5.51 55 202 2.41 24 203 3.06 31 204 2.07 21 205 1.96 20 206 1.3 13 207 1.87 19 208 1.19 12 209 3.12 31 210 1.65 17 211 6.16 62 212 2.51 25 213 11.57 116 214 3.47 35 215 2.65 27 216 1.75 18 217 1.93 19 219 1.46 15 220 1.23 12 221 1.36 14 223 2.13 21 224 1.06 11 225 3.24 32 226 1.26 13 227 4.03 40 228 1.89 19 229 2.29 23 230 1.12 11 231 1.86 19 232 1.45 15 233 1.42 14 234 1.08 11 235 3.28 33 236 1.59 16 237 10.14 101 238 2.74 27 239 26.22 262 240 5.79 58 241 11.75 118 242 2.87 29 243 2.13 21 244 1.17 12 245 2.61 26 246 1.59 16 251 2.02 20 252 1.25 13 253 7.36 74 254 3.23 32 255 5 50 256 5.43 54 257 8.35 84 258 2.15 22 259 16.07 161 260 3.93 39 261 1.49 15 266 1 10 267 1.27 13 268 1.8 18 269 2.92 29 270 2.04 20 271 2 20 272 1.82 18 273 4.41 44 274 2.44 24 275 3.3 33 276 2.08 21 283 4.54 45 284 2.15 22 285 38.34 383 286 8.73 87 287 18.77 188 288 4.47 45 289 1.51 15 290 1.14 11 291 1.68 17 292 1.25 13 296 1.55 16 298 8 80 299 4.06 41 300 17.73 177 301 7.4 74 302 61.9 619 303 14.31 143 304 2.46 25 //