MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011649
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011649
RECORD_TITLE: PROGESTERONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: PROGESTERONE
CH$NAME: PREGN-4-ENE-3,20-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H30O2
CH$EXACT_MASS: 314.22458
CH$SMILES: O=C(C4)C=C(C3)C(C)(C4)C([H])(C2)C([H])(C3)C([H])(C1)C(C)(C2)C(C(C)=O)C1
CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
CH$LINK: CAS
57-83-0
CH$LINK: INCHIKEY
RJKFOVLPORLFTN-LEKSSAKUSA-N
CH$LINK: COMPTOX
DTXSID3022370
AC$INSTRUMENT: HITACHI M-2500
AC$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$SPLASH: splash10-0229-3963000000-f35e3d9faf6b2ee87465
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
18 2.19 22
27 1.04 10
29 1.42 14
39 1.89 19
41 5.84 58
43 23.7 237
53 3.17 32
55 5.76 58
65 2.01 20
67 6.14 61
69 1.83 18
71 4.32 43
77 6.34 63
78 1.64 16
79 10.11 101
80 1.6 16
81 6.9 69
83 1.3 13
84 3.77 38
85 4.21 42
91 11.68 117
92 2.2 22
93 9.07 91
94 3.95 40
95 8.72 87
96 1.62 16
97 2.38 24
103 1.02 10
105 9.23 92
106 2.8 28
107 9.71 97
108 3.01 30
109 7.34 73
110 1.96 20
111 2.63 26
115 1.69 17
117 3.54 35
118 1.29 13
119 6.62 66
120 4.64 46
121 8.02 80
122 6.71 67
123 8.93 89
124 64.82 648
125 7.96 80
128 1.25 13
129 1.9 19
131 5.54 55
132 3.8 38
133 11.29 113
134 6.77 68
135 8.45 85
136 4.64 46
137 7.08 71
138 2.84 28
143 2.54 25
144 1.41 14
145 5.68 57
146 2.9 29
147 13.9 139
148 4.84 48
149 7.95 80
150 1.8 18
155 1.21 12
157 2.52 25
158 1.23 12
159 5.89 59
160 2.05 21
161 3.97 40
162 1.84 18
163 2.83 28
171 2.78 28
172 2.59 26
173 8.6 86
174 3.95 40
175 3.5 35
176 1.95 20
177 2.92 29
178 1.35 14
183 1.14 11
185 3.05 31
186 1.57 16
187 7.47 75
188 2.62 26
189 2.28 23
190 9.88 99
191 20.58 206
192 3.43 34
197 1.22 12
199 1.82 18
200 1.32 13
201 4.04 40
202 2.44 24
203 1.14 11
211 4.44 44
212 1.26 13
213 2.29 23
214 1.71 17
215 2.47 25
216 2.03 20
225 1.7 17
226 1.65 17
227 5.34 53
228 3.79 38
229 37.95 380
230 9.34 93
231 4.46 45
232 1.51 15
239 1.81 18
243 2.86 29
244 15.99 160
245 3.02 30
253 3.45 35
254 3.41 34
255 1.04 10
256 2.75 28
257 4.9 49
258 1.43 14
270 1.52 15
271 5.58 56
272 62.94 629
273 12.82 128
274 1.39 14
281 1.94 19
286 2.09 21
296 5.95 60
297 1.79 18
299 9.07 91
300 2.11 21
314 99.99 999
315 24.65 247
316 3.4 34
//