MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003373
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
//