ACCESSION: MSBNK-Athens_Univ-AU282702
RECORD_TITLE: Dydrogesterone; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2827
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$EXACT_MASS: 312.2089301
CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.697 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0596000000-d284ffc34cef9207d167
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0847 C9H11+ 1 119.0855 -6.82
121.0643 C8H9O+ 1 121.0648 -3.71
121.1001 C9H13+ 1 121.1012 -8.99
123.0801 C8H11O+ 1 123.0804 -2.96
127.0746 C7H11O2+ 1 127.0754 -6.33
131.0841 C10H11+ 1 131.0855 -10.71
133.0643 C9H9O+ 1 133.0648 -4.04
133.1001 C10H13+ 1 133.1012 -7.81
135.0789 C9H11O+ 1 135.0804 -11.57
135.116 C10H15+ 1 135.1168 -6.32
137.095 C9H13O+ 1 137.0961 -7.98
143.0844 C11H11+ 1 143.0855 -7.75
145.0999 C11H13+ 1 145.1012 -8.85
147.0791 C10H11O+ 1 147.0804 -9.13
147.1157 C11H15+ 1 147.1168 -7.71
149.0953 C10H13O+ 1 149.0961 -5.5
151.1101 C10H15O+ 1 151.1117 -10.53
155.0841 C12H11+ 1 155.0855 -8.92
157.1001 C12H13+ 1 157.1012 -7.11
159.079 C11H11O+ 1 159.0804 -8.96
159.1157 C12H15+ 1 159.1168 -7.29
160.1197 C11[13]CH15+ 1 160.1207 -6.51
161.095 C11H13O+ 1 161.0961 -6.64
161.1308 C12H17+ 1 161.1325 -10.12
163.1109 C11H15O+ 1 163.1117 -5.39
164.1149 C10[13]CH15O+ 1 164.1156 -4.26
169.1001 C13H13+ 1 169.1012 -6.3
171.0792 C12H11O+ 1 171.0804 -7.36
171.116 C13H15+ 1 171.1168 -4.83
172.1188 C12[13]CH15+ 1 172.1207 -11.28
173.095 C12H13O+ 1 173.0961 -6.22
173.1312 C13H17+ 1 173.1325 -7.34
174.0988 C11[13]CH13O+ 1 174.1 -6.86
175.1109 C12H15O+ 1 175.1117 -5.06
175.1467 C13H19+ 1 175.1481 -8.16
176.1142 C11[13]CH15O+ 1 176.1156 -8.44
177.1264 C12H17O+ 1 177.1274 -5.73
178.1294 C11[13]CH17O+ 1 178.1313 -10.4
181.1003 C14H13+ 1 181.1012 -4.84
183.1159 C14H15+ 1 183.1168 -5.14
185.0951 C13H13O+ 1 185.0961 -5.25
185.1313 C14H17+ 1 185.1325 -6.15
187.1107 C13H15O+ 1 187.1117 -5.57
187.1473 C14H19+ 1 187.1481 -4.49
189.1267 C13H17O+ 1 189.1274 -3.7
191.142 C13H19O+ 1 191.143 -5.38
195.1159 C15H15+ 1 195.1168 -4.67
197.1317 C15H17+ 1 197.1325 -3.69
198.1353 C14[13]CH17+ 1 198.1364 -5.27
199.1113 C14H15O+ 1 199.1117 -2.4
199.1475 C15H19+ 1 199.1481 -3.05
200.114 C13[13]CH15O+ 1 200.1156 -8.09
201.1265 C14H17O+ 1 201.1274 -4.52
203.1419 C14H19O+ 1 203.143 -5.71
207.1158 C16H15+ 1 207.1168 -5
209.1314 C16H17+ 1 209.1325 -5.26
211.1109 C15H15O+ 1 211.1117 -3.94
211.1475 C16H19+ 1 211.1481 -3.07
212.1519 C15[13]CH19+ 1 212.152 -0.68
213.126 C15H17O+ 1 213.1274 -6.39
213.163 C16H21+ 1 213.1638 -3.58
215.1418 C15H19O+ 1 215.143 -5.64
215.1789 C16H23+ 1 215.1794 -2.4
217.158 C15H21O+ 1 217.1587 -3.19
221.132 C17H17+ 1 221.1325 -2.26
222.1365 C16[13]CH17+ 1 222.1364 0.74
225.1268 C16H17O+ 1 225.1274 -2.57
225.1635 C17H21+ 1 225.1638 -1.43
226.1318 C15[13]CH17O+ 1 226.1313 2.25
226.1665 C16[13]CH21+ 1 226.1677 -5.01
227.1417 C16H19O+ 1 227.143 -5.79
229.1581 C16H21O+ 1 229.1587 -2.57
230.1613 C15[13]CH21O+ 1 230.1626 -5.71
231.173 C16H23O+ 1 231.1743 -5.9
235.1476 C18H19+ 1 235.1481 -2.09
237.163 C18H21+ 1 237.1638 -3.17
238.1665 C17[13]CH21+ 1 238.1677 -5.16
239.1426 C17H19O+ 1 239.143 -2.01
240.1473 C16[13]CH19O+ 1 240.1469 1.34
243.1734 C17H23O+ 1 243.1743 -3.84
249.1636 C19H21+ 1 249.1638 -0.78
251.1784 C19H23+ 1 251.1794 -4.23
252.1842 C19H24+ 1 252.1873 -11.97
253.1581 C18H21O+ 1 253.1587 -2.51
253.195 C19H25+ 1 253.1951 -0.29
254.198 C18[13]CH25+ 1 254.199 -3.97
255.174 C18H23O+ 1 255.1743 -1.36
256.1774 C17[13]CH23O+ 1 256.1782 -3.15
267.1738 C19H23O+ 1 267.1743 -2.06
267.2101 C20H27+ 1 267.2107 -2.33
268.1786 C18[13]CH23O+ 1 268.1782 1.4
269.1899 C19H25O+ 1 269.19 -0.23
270.1936 C18[13]CH25O+ 1 270.1939 -0.97
271.2051 C19H27O+ 1 271.2056 -2
272.2086 C18[13]CH27O+ 1 272.2095 -3.3
277.1947 C21H25+ 1 277.1951 -1.26
278.198 C20[13]CH25+ 1 278.199 -3.64
295.2058 C21H27O+ 1 295.2056 0.7
296.2088 C20[13]CH27O+ 1 296.2095 -2.68
297.2128 C19[13]C2H27O+ 1 297.2129 -0.42
313.2166 C21H29O2+ 1 313.2162 1.15
314.2197 C20[13]CH29O2+ 1 314.2201 -1.36
315.2225 C19[13]C2H29O2+ 1 315.2235 -3
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
119.0847 4480 7
121.0643 7568 12
121.1001 4880 8
123.0801 4696 7
127.0746 4712 7
131.0841 9256 15
133.0643 3228 5
133.1001 13384 22
135.0789 3064 5
135.116 6700 11
137.095 9288 15
143.0844 9176 15
145.0999 15760 26
147.0791 12664 21
147.1157 10004 16
149.0953 10948 18
151.1101 6380 10
155.0841 9452 16
157.1001 16988 28
159.079 3444 5
159.1157 31568 53
160.1197 3908 6
161.095 26360 44
161.1308 4336 7
163.1109 23420 39
164.1149 3176 5
169.1001 6636 11
171.0792 16212 27
171.116 23908 40
172.1188 3824 6
173.095 43424 73
173.1312 11560 19
174.0988 5536 9
175.1109 33448 56
175.1467 3504 5
176.1142 4712 7
177.1264 25688 43
178.1294 3480 5
181.1003 6580 11
183.1159 12076 20
185.0951 4864 8
185.1313 10152 17
187.1107 11792 19
187.1473 13128 22
189.1267 21588 36
191.142 6032 10
195.1159 9936 16
197.1317 15176 25
198.1353 3276 5
199.1113 24628 41
199.1475 12336 20
200.114 4536 7
201.1265 12928 21
203.1419 4604 7
207.1158 5476 9
209.1314 7212 12
211.1109 8316 14
211.1475 31960 54
212.1519 5584 9
213.126 13052 22
213.163 11148 18
215.1418 7256 12
215.1789 7056 11
217.158 10544 17
221.132 11340 19
222.1365 3276 5
225.1268 18024 30
225.1635 19044 32
226.1318 3524 5
226.1665 3184 5
227.1417 6440 10
229.1581 47232 80
230.1613 8320 14
231.173 7552 12
235.1476 7872 13
237.163 25056 42
238.1665 4444 7
239.1426 28256 47
240.1473 5344 9
243.1734 10448 17
249.1636 5180 8
251.1784 17956 30
252.1842 6320 10
253.1581 8396 14
253.195 67352 114
254.198 13076 22
255.174 47528 80
256.1774 8432 14
267.1738 9144 15
267.2101 7544 12
268.1786 2972 5
269.1899 55372 93
270.1936 12424 21
271.2051 45628 77
272.2086 8844 14
277.1947 38304 64
278.198 9492 16
295.2058 293964 498
296.2088 54576 92
297.2128 6124 10
313.2166 589208 999
314.2197 109844 186
315.2225 13572 23
//
