MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002715
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002715
RECORD_TITLE: PROGESTERONE 3,20-BIS(O-METHYLOXIME); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAYASHI A, DEPT. OF CHEMISTRY, FAC. OF SCI. AND TECHNOLOGY, KINKI UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: PROGESTERONE 3,20-BIS(O-METHYLOXIME)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C23H36N2O2
CH$EXACT_MASS: 372.27768
CH$SMILES: CON=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=NOC)C1
CH$IUPAC: InChI=1S/C23H36N2O2/c1-15(24-26-4)19-8-9-20-18-7-6-16-14-17(25-27-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h14,18-21H,6-13H2,1-5H3/b24-15+,25-17-/t18-,19+,20-,21-,22-,23+/m0/s1
CH$LINK: INCHIKEY
WCBFSBXYZBTGBQ-PTUKXLOHSA-N
AC$INSTRUMENT: SHIMADZU LKB-9000B
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: splash10-00b9-4910000000-0e3024d316d461934501
PK$NUM_PEAK: 167
PK$PEAK: m/z int. rel.int.
51 6.7 67
53 33.5 335
54 18.3 183
55 38.5 385
56 15 150
57 23.8 238
59 10 100
61 0.4 4
65 22.3 223
66 10.7 107
67 16.1 161
68 1.79 18
69 27 270
70 25.1 251
71 5.3 53
72 0.89 9
74 6.1 61
75 99.99 999
76 22.8 228
77 6.75 68
78 18.4 184
79 60.1 601
80 19.7 197
81 2.6 26
82 13.5 135
83 9.6 96
84 9 90
85 0.24 2
87 22.5 225
89 3.9 39
90 7.8 78
91 8.67 87
92 24.9 249
93 46.8 468
94 25.9 259
95 4.14 41
98 13.4 134
99 7.5 75
100 38 380
103 1.62 16
104 5.1 51
105 59.3 593
106 22.8 228
107 1.92 19
108 24.8 248
109 12.4 124
110 13.1 131
111 0.9 9
112 13.1 131
113 14 140
115 23 230
116 1.58 16
117 35.3 353
118 25 250
119 19.6 196
120 5.43 54
121 64 640
122 26.7 267
123 25.8 258
124 1.14 11
125 23 230
126 10.7 107
127 10 100
128 1.26 13
129 36.9 369
130 20.1 201
131 32.9 329
132 2.24 22
133 15.1 151
134 26.8 268
135 31.9 319
136 2.14 21
137 31.7 317
138 17.2 172
139 13.8 138
141 1.44 14
142 16.6 166
143 26.1 261
144 26.8 268
145 2.86 29
146 20.3 203
147 28.9 289
148 18.3 183
149 3.97 40
150 3.3 33
151 38.2 382
152 16.5 165
153 4.26 43
154 13.6 136
155 18.7 187
156 16.4 164
157 3.23 32
158 18.3 183
159 32.5 325
160 19.8 198
161 0.49 5
163 0.8 8
165 12.6 126
166 12 120
167 1.31 13
168 10.5 105
169 14 140
170 23 230
171 1.6 16
172 13.7 137
173 16.8 168
174 13.1 131
175 0.98 10
176 2 20
178 9.4 94
179 8.4 84
180 1.14 11
181 7.3 73
182 8.9 89
183 10.6 106
184 1.28 13
185 9.4 94
186 9.6 96
187 7.6 76
190 0.99 10
195 8.6 86
196 10.6 106
203 8.5 85
205 9.9 99
206 3.8 38
211 14.5 145
217 11.7 117
218 1.15 12
219 5.9 59
220 11.2 112
221 20.5 205
222 0.6 6
223 4.5 45
234 8.7 87
235 8.3 83
236 1.02 10
237 13.1 131
250 5.8 58
251 5.5 55
252 1.01 10
253 10.6 106
254 11.4 114
263 8.5 85
266 0.51 5
268 2.5 25
269 15.7 157
273 18 180
279 0.98 10
280 0.8 8
284 5.4 54
286 9.3 93
292 0.98 10
295 6 60
298 8.6 86
299 26.5 265
300 0.82 8
309 13 130
311 10.2 102
324 10 100
326 0.06 1
327 5.5 55
328 1.3 13
339 8 80
340 1.72 17
343 3.4 34
372 67.5 675
373 16.7 167
//