ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-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
CH$LINK: INCHIKEY OVXRPXGVKBHGQO-UYWIDEMCSA-N
CH$LINK: COMPTOX DTXSID9048190

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
//