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
//
