forked from MassBank/MassBank-data
-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathMSBNK-CASMI_2016-SM874701.txt
362 lines (362 loc) · 11.2 KB
/
MSBNK-CASMI_2016-SM874701.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
ACCESSION: MSBNK-CASMI_2016-SM874701
RECORD_TITLE: Dydrogesterone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8747
CH$NAME: Dydrogesterone
CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H28O2
CH$EXACT_MASS: 312.20893
CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1
CH$LINK: CAS 152-62-5
CH$LINK: CHEBI 31527
CH$LINK: KEGG D01217
CH$LINK: PUBCHEM CID:9051
CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N
CH$LINK: CHEMSPIDER 8699
CH$LINK: COMPTOX DTXSID1022974
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.127 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.2159
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-03di-2966000000-979f386c9d37c0f83d8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 3.21
55.0544 C4H7+ 1 55.0542 3.6
59.0493 C3H7O+ 1 59.0491 1.92
67.0543 C5H7+ 1 67.0542 1.64
69.07 C5H9+ 1 69.0699 1.06
71.0492 C4H7O+ 1 71.0491 0.98
79.0542 C6H7+ 1 79.0542 0.05
81.0699 C6H9+ 1 81.0699 0.09
83.0492 C5H7O+ 1 83.0491 0.43
83.0855 C6H11+ 1 83.0855 -0.31
85.0648 C5H9O+ 1 85.0648 0.05
91.0542 C7H7+ 1 91.0542 -0.26
93.0699 C7H9+ 1 93.0699 0.04
95.0855 C7H11+ 1 95.0855 -0.05
97.0648 C6H9O+ 1 97.0648 0.03
99.0441 C5H7O2+ 1 99.0441 0.26
99.0805 C6H11O+ 1 99.0804 0.25
105.0699 C8H9+ 1 105.0699 -0.03
107.0491 C7H7O+ 1 107.0491 -0.72
107.0855 C8H11+ 1 107.0855 0.13
109.0648 C7H9O+ 1 109.0648 -0.07
109.1012 C8H13+ 1 109.1012 -0.21
111.0804 C7H11O+ 1 111.0804 -0.33
113.0596 C6H9O2+ 1 113.0597 -0.85
113.0961 C7H13O+ 1 113.0961 0.36
117.0699 C9H9+ 1 117.0699 -0.05
119.0856 C9H11+ 1 119.0855 0.22
121.0648 C8H9O+ 1 121.0648 -0.14
121.1013 C9H13+ 1 121.1012 0.61
123.0805 C8H11O+ 1 123.0804 0.25
123.1168 C9H15+ 1 123.1168 -0.5
125.096 C8H13O+ 1 125.0961 -0.84
127.0755 C7H11O2+ 1 127.0754 0.74
128.0619 C10H8+ 1 128.0621 -0.9
129.0699 C10H9+ 1 129.0699 0.05
131.0855 C10H11+ 1 131.0855 -0.21
133.0648 C9H9O+ 1 133.0648 0.05
133.1012 C10H13+ 1 133.1012 -0.01
135.0805 C9H11O+ 1 135.0804 0.36
135.1168 C10H15+ 1 135.1168 -0.04
137.096 C9H13O+ 1 137.0961 -0.47
141.0698 C11H9+ 1 141.0699 -0.27
142.0777 C11H10+ 1 142.0777 0.01
143.0855 C11H11+ 1 143.0855 -0.05
144.0931 C11H12+ 1 144.0934 -1.48
145.0649 C10H9O+ 1 145.0648 0.64
145.1012 C11H13+ 1 145.1012 -0.16
147.0804 C10H11O+ 1 147.0804 -0.42
147.1168 C11H15+ 1 147.1168 -0.37
149.0961 C10H13O+ 1 149.0961 -0.23
149.1327 C11H17+ 1 149.1325 1.45
151.1119 C10H15O+ 1 151.1117 0.75
153.0691 C12H9+ 1 153.0699 -4.95
155.0855 C12H11+ 1 155.0855 -0.41
156.0932 C12H12+ 1 156.0934 -0.97
157.1012 C12H13+ 1 157.1012 0.03
158.0729 C11H10O+ 1 158.0726 1.65
159.0805 C11H11O+ 1 159.0804 0.31
159.1169 C12H15+ 1 159.1168 0.17
160.088 C11H12O+ 1 160.0883 -1.48
161.0961 C11H13O+ 1 161.0961 -0.12
161.1324 C12H17+ 1 161.1325 -0.46
162.1039 C11H14O+ 1 162.1039 -0.38
163.1117 C11H15O+ 1 163.1117 -0.44
165.0698 C13H9+ 1 165.0699 -0.64
166.0778 C13H10+ 1 166.0777 0.67
167.0856 C13H11+ 1 167.0855 0.59
168.093 C13H12+ 1 168.0934 -1.84
169.1012 C13H13+ 1 169.1012 0
170.1092 C13H14+ 1 170.109 1.19
171.0804 C12H11O+ 1 171.0804 -0.44
171.1168 C13H15+ 1 171.1168 -0.4
173.0961 C12H13O+ 1 173.0961 0.31
173.1326 C13H17+ 1 173.1325 0.62
175.1118 C12H15O+ 1 175.1117 0.44
175.1484 C13H19+ 1 175.1481 1.78
177.1274 C12H17O+ 1 177.1274 -0.22
179.0856 C14H11+ 1 179.0855 0.28
180.0929 C14H12+ 1 180.0934 -2.58
181.1011 C14H13+ 1 181.1012 -0.36
182.1089 C14H14+ 1 182.109 -0.59
183.1169 C14H15+ 1 183.1168 0.27
184.1245 C14H16+ 1 184.1247 -0.71
185.0958 C13H13O+ 1 185.0961 -1.71
185.1325 C14H17+ 1 185.1325 0.22
187.1116 C13H15O+ 1 187.1117 -0.51
187.1482 C14H19+ 1 187.1481 0.42
189.1274 C13H17O+ 1 189.1274 0.18
189.1635 C14H21+ 1 189.1638 -1.24
191.1431 C13H19O+ 1 191.143 0.38
192.093 C15H12+ 1 192.0934 -1.73
193.1012 C15H13+ 1 193.1012 0.28
194.1089 C15H14+ 1 194.109 -0.33
195.1168 C15H15+ 1 195.1168 0.08
195.1251 C11H17NO2+ 1 195.1254 -1.21
196.1243 C15H16+ 1 196.1247 -1.84
197.096 C14H13O+ 1 197.0961 -0.38
197.1325 C15H17+ 1 197.1325 -0.11
198.14 C15H18+ 1 198.1403 -1.63
199.1118 C14H15O+ 1 199.1117 0.13
199.1483 C15H19+ 1 199.1481 0.85
201.1275 C14H17O+ 1 201.1274 0.4
201.1638 C15H21+ 1 201.1638 0.13
203.1432 C14H19O+ 1 203.143 0.67
206.1086 C16H14+ 1 206.109 -1.99
207.1168 C16H15+ 1 207.1168 -0.04
207.1387 C13H19O2+ 1 207.138 3.51
208.1245 C16H16+ 1 208.1247 -0.68
209.1324 C16H17+ 1 209.1325 -0.21
210.1402 C16H18+ 1 210.1403 -0.26
211.1117 C15H15O+ 1 211.1117 -0.2
211.1481 C16H19+ 1 211.1481 -0.24
212.1198 C15H16O+ 1 212.1196 1.05
213.1273 C15H17O+ 1 213.1274 -0.22
213.1637 C16H21+ 1 213.1638 -0.26
214.1354 C15H18O+ 1 214.1352 0.74
215.1433 C15H19O+ 1 215.143 1.39
215.1795 C16H23+ 1 215.1794 0.15
217.1585 C15H21O+ 1 217.1587 -0.96
220.125 C17H16+ 1 220.1247 1.64
221.1326 C17H17+ 1 221.1325 0.35
222.1404 C17H18+ 1 222.1403 0.44
223.1482 C17H19+ 1 223.1481 0.19
224.12 C16H16O+ 1 224.1196 2.16
225.1274 C16H17O+ 1 225.1274 0
225.1638 C17H21+ 1 225.1638 -0.04
227.143 C16H19O+ 1 227.143 -0.35
227.1793 C17H23+ 1 227.1794 -0.39
228.151 C16H20O+ 1 228.1509 0.41
229.1588 C16H21O+ 1 229.1587 0.3
231.1745 C16H23O+ 1 231.1743 0.74
234.1405 C18H18+ 1 234.1403 0.76
235.1481 C18H19+ 1 235.1481 0
237.1637 C18H21+ 1 237.1638 -0.14
239.1431 C17H19O+ 1 239.143 0.2
240.1511 C17H20O+ 1 240.1509 0.98
241.1584 C17H21O+ 1 241.1587 -1.4
243.1745 C17H23O+ 1 243.1743 0.73
245.1906 C17H25O+ 1 245.19 2.58
248.1552 C19H20+ 1 248.156 -3.09
249.1638 C19H21+ 1 249.1638 0.26
251.1795 C19H23+ 1 251.1794 0.24
252.187 C19H24+ 1 252.1873 -0.83
253.159 C18H21O+ 1 253.1587 1.04
253.1951 C19H25+ 1 253.1951 -0.02
255.1742 C18H23O+ 1 255.1743 -0.42
265.1597 C19H21O+ 1 265.1587 3.82
267.1746 C19H23O+ 1 267.1743 0.87
267.2107 C20H27+ 1 267.2107 -0.19
269.1901 C19H25O+ 1 269.19 0.22
271.2057 C19H27O+ 1 271.2056 0.15
277.1952 C21H25+ 1 277.1951 0.34
280.1818 C20H24O+ 1 280.1822 -1.27
285.2207 C20H29O+ 1 285.2213 -1.95
295.2058 C21H27O+ 1 295.2056 0.45
298.1928 C20H26O2+ 1 298.1927 0.16
313.2162 C21H29O2+ 1 313.2162 0.03
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
55.018 86689.7 2
55.0544 286141.9 6
59.0493 43933.9 1
67.0543 570290.8 13
69.07 307378.6 7
71.0492 1160546.5 27
79.0542 694869.6 16
81.0699 1181886.2 28
83.0492 1158476.5 27
83.0855 90667.5 2
85.0648 3157208 75
91.0542 576254.2 13
93.0699 1346709.1 32
95.0855 2212491.5 52
97.0648 3108168.8 74
99.0441 458764.7 10
99.0805 67068.3 1
105.0699 1407704.6 33
107.0491 473838.2 11
107.0855 1270526.4 30
109.0648 1177354.4 28
109.1012 997714.6 23
111.0804 326265.4 7
113.0596 58255.4 1
113.0961 229512 5
117.0699 341416.5 8
119.0856 1551085.8 37
121.0648 1273159.4 30
121.1013 766846.8 18
123.0805 941916.6 22
123.1168 147007.9 3
125.096 136589.6 3
127.0755 416961.9 9
128.0619 61245.5 1
129.0699 587900.9 14
131.0855 1806096.1 43
133.0648 582120.6 13
133.1012 1672455.4 39
135.0805 333531.7 7
135.1168 812713.6 19
137.096 488610 11
141.0698 219672.7 5
142.0777 285472.8 6
143.0855 1539718.8 36
144.0931 51895.1 1
145.0649 145381.2 3
145.1012 1887639.6 45
147.0804 989468.4 23
147.1168 885533.6 21
149.0961 998337.1 23
149.1327 220181.4 5
151.1119 319650.5 7
153.0691 57271.7 1
155.0855 1424611.4 34
156.0932 204096 4
157.1012 2350665 56
158.0729 54879.5 1
159.0805 385685.2 9
159.1169 2366790 56
160.088 44273.2 1
161.0961 1737709 41
161.1324 325104.6 7
162.1039 81496.3 1
163.1117 1528335.4 36
165.0698 61749.5 1
166.0778 137928.9 3
167.0856 207579.2 4
168.093 73583.6 1
169.1012 1295717.4 30
170.1092 42520.5 1
171.0804 1086576 25
171.1168 2016573.2 48
173.0961 2780685.2 66
173.1326 786822.6 18
175.1118 2087853 49
175.1484 218331.6 5
177.1274 937302.2 22
179.0856 80612.6 1
180.0929 42275.1 1
181.1011 780132.9 18
182.1089 186373.3 4
183.1169 1437245 34
184.1245 75689.2 1
185.0958 296168.2 7
185.1325 975035.5 23
187.1116 644309.7 15
187.1482 867966.4 20
189.1274 678264.1 16
189.1635 59286.8 1
191.1431 153359.4 3
192.093 70184.2 1
193.1012 248081.9 5
194.1089 46684.8 1
195.1168 1307349.5 31
195.1251 65737.4 1
196.1243 261098.7 6
197.096 84892.1 2
197.1325 1589455.4 37
198.14 46257.6 1
199.1118 1689819.6 40
199.1483 641812.6 15
201.1275 748590.4 17
201.1638 190418.5 4
203.1432 211051.3 5
206.1086 85442.2 2
207.1168 498847.4 11
207.1387 41958.3 1
208.1245 63480.6 1
209.1324 755317.6 18
210.1402 217919.6 5
211.1117 582404.4 13
211.1481 2445864.8 58
212.1198 65450.6 1
213.1273 783180.9 18
213.1637 607051.6 14
214.1354 69651.7 1
215.1433 482789.8 11
215.1795 307822.7 7
217.1585 269762.3 6
220.125 45881.6 1
221.1326 966035 23
222.1404 196180.8 4
223.1482 235147 5
224.12 65140.9 1
225.1274 1096703.9 26
225.1638 1185446.6 28
227.143 522903.2 12
227.1793 210726.6 5
228.151 138798.5 3
229.1588 2093319 49
231.1745 262611.2 6
234.1405 45092.5 1
235.1481 613893.8 14
237.1637 1603433.1 38
239.1431 1580676.8 37
240.1511 59693.4 1
241.1584 45014.8 1
243.1745 486478.3 11
245.1906 67976.8 1
248.1552 48885.5 1
249.1638 342610.2 8
251.1795 979962.9 23
252.187 288229.2 6
253.159 432046 10
253.1951 2715349.8 64
255.1742 1770838.5 42
265.1597 64338.9 1
267.1746 466905.1 11
267.2107 326371.7 7
269.1901 1741838 41
271.2057 1383583.8 33
277.1952 1938789 46
280.1818 46981.5 1
285.2207 50518.2 1
295.2058 11909144 284
298.1928 69042.8 1
313.2162 41844616 999
//