ACCESSION: MSBNK-UFZ-WANA2271213166PH
RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 312.208930136
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.059 min
MS$FOCUSED_ION: BASE_PEAK 313.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6661690
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-052b-2910000000-8b27c0e646337b25c461
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -3.06
67.0542 C5H7+ 1 67.0542 -0.54
69.0699 C5H9+ 1 69.0699 -0.19
71.0491 C4H7O+ 1 71.0491 -0.62
79.0543 C6H7+ 1 79.0542 1
81.0699 C6H9+ 1 81.0699 0.82
83.0492 C5H7O+ 1 83.0491 0.92
85.0649 C5H9O+ 1 85.0648 1.18
91.0543 C7H7+ 1 91.0542 1.11
93.07 C7H9+ 1 93.0699 1.39
95.0856 C7H11+ 1 95.0855 1.27
97.0649 C6H9O+ 1 97.0648 1.39
99.0441 C5H7O2+ 1 99.0441 0.66
105.07 C8H9+ 1 105.0699 0.79
107.0493 C7H7O+ 1 107.0491 1.14
107.0856 C8H11+ 1 107.0855 0.84
109.0649 C7H9O+ 1 109.0648 1.04
109.1014 C8H13+ 1 109.1012 1.94
111.0804 C7H11O+ 1 111.0804 -0.21
115.0544 C9H7+ 1 115.0542 1.72
117.07 C9H9+ 1 117.0699 1.24
119.0857 C9H11+ 1 119.0855 1.34
121.0649 C8H9O+ 1 121.0648 1.2
121.1013 C9H13+ 1 121.1012 1.38
123.0806 C8H11O+ 1 123.0804 0.92
128.0621 C10H8+ 1 128.0621 0.63
129.07 C10H9+ 1 129.0699 1.22
130.0779 C10H10+ 1 130.0777 1.44
131.0857 C10H11+ 1 131.0855 0.97
133.0648 C9H9O+ 1 133.0648 0.11
133.1013 C10H13+ 1 133.1012 1.19
135.0808 C9H11O+ 1 135.0804 2.49
135.117 C10H15+ 1 135.1168 1.41
137.096 C9H13O+ 1 137.0961 -0.33
141.0699 C11H9+ 1 141.0699 0.44
142.0778 C11H10+ 1 142.0777 0.75
143.0857 C11H11+ 1 143.0855 1.17
144.0936 C11H12+ 1 144.0934 1.58
145.0653 C10H9O+ 1 145.0648 3.52
145.1013 C11H13+ 1 145.1012 1.04
147.0806 C10H11O+ 1 147.0804 1.29
147.117 C11H15+ 1 147.1168 1.13
149.0962 C10H13O+ 1 149.0961 0.76
154.078 C12H10+ 1 154.0777 1.91
155.0857 C12H11+ 1 155.0855 1
156.0936 C12H12+ 1 156.0934 1.48
157.1014 C12H13+ 1 157.1012 1.56
158.0725 C11H10O+ 1 158.0726 -0.62
159.0805 C11H11O+ 1 159.0804 0.53
159.117 C12H15+ 1 159.1168 0.86
160.0886 C11H12O+ 1 160.0883 2.15
161.0963 C11H13O+ 1 161.0961 1
161.1327 C12H17+ 1 161.1325 1.51
162.1044 C11H14O+ 1 162.1039 3.16
163.1119 C11H15O+ 1 163.1117 0.72
165.0699 C13H9+ 1 165.0699 0.28
166.078 C13H10+ 1 166.0777 1.76
167.0856 C13H11+ 1 167.0855 0.57
168.0933 C13H12+ 1 168.0934 -0.16
169.1014 C13H13+ 1 169.1012 1.2
170.1094 C13H14+ 1 170.109 2.54
171.0809 C12H11O+ 1 171.0804 2.49
171.117 C13H15+ 1 171.1168 1.19
173.0963 C12H13O+ 1 173.0961 1.06
173.1326 C13H17+ 1 173.1325 0.66
175.112 C12H15O+ 1 175.1117 1.4
175.1487 C13H19+ 1 175.1481 3.44
177.127 C12H17O+ 1 177.1274 -2.41
179.0859 C14H11+ 1 179.0855 1.91
180.0936 C14H12+ 1 180.0934 1.56
181.1015 C14H13+ 1 181.1012 1.56
182.1094 C14H14+ 1 182.109 1.97
183.117 C14H15+ 1 183.1168 0.72
184.1249 C14H16+ 1 184.1247 1.13
185.0961 C13H13O+ 1 185.0961 0.27
185.1326 C14H17+ 1 185.1325 0.56
187.1119 C13H15O+ 1 187.1117 0.77
187.1484 C14H19+ 1 187.1481 1.62
189.1278 C13H17O+ 1 189.1274 2.3
192.0932 C15H12+ 1 192.0934 -0.79
193.1015 C15H13+ 1 193.1012 1.67
194.1097 C15H14+ 1 194.109 3.63
195.117 C15H15+ 1 195.1168 0.73
196.1246 C15H16+ 1 196.1247 -0.21
197.0956 C14H13O+ 1 197.0961 -2.4
197.1327 C15H17+ 1 197.1325 0.89
199.1118 C14H15O+ 1 199.1117 0.24
199.1484 C15H19+ 1 199.1481 1.35
201.1274 C14H17O+ 1 201.1274 0.11
201.1633 C15H21+ 1 201.1638 -2.29
207.1173 C16H15+ 1 207.1168 2.09
209.1328 C16H17+ 1 209.1325 1.36
211.1122 C15H15O+ 1 211.1117 2.34
211.1483 C16H19+ 1 211.1481 1
212.1196 C15H16O+ 1 212.1196 0.25
213.1277 C15H17O+ 1 213.1274 1.54
213.1635 C16H21+ 1 213.1638 -1.22
214.1348 C15H18O+ 1 214.1352 -2.16
215.1436 C15H19O+ 1 215.143 2.61
221.1326 C17H17+ 1 221.1325 0.53
223.148 C17H19+ 1 223.1481 -0.48
225.1277 C16H17O+ 1 225.1274 1.2
225.1639 C17H21+ 1 225.1638 0.76
227.1432 C16H19O+ 1 227.143 0.6
228.1512 C16H20O+ 1 228.1509 1.61
229.1589 C16H21O+ 1 229.1587 0.81
235.1484 C18H19+ 1 235.1481 1.1
237.1638 C18H21+ 1 237.1638 0.14
239.1431 C17H19O+ 1 239.143 0.44
251.1801 C19H23+ 1 251.1794 2.61
253.1592 C18H21O+ 1 253.1587 2.03
253.1948 C19H25+ 1 253.1951 -1.08
255.175 C18H23O+ 1 255.1743 2.62
269.1901 C19H25O+ 1 269.19 0.42
277.1958 C21H25+ 1 277.1951 2.5
280.1829 C20H24O+ 1 280.1822 2.68
295.2044 C21H27O+ 1 295.2056 -4.16
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
55.0541 5664.9 130
67.0542 6450.9 148
69.0699 3911.7 90
71.0491 23639.5 545
79.0543 10744.5 247
81.0699 16042.1 370
83.0492 18697.9 431
85.0649 14064.5 324
91.0543 13693.2 315
93.07 25171.4 580
95.0856 30005 692
97.0649 43299.1 999
99.0441 1440.6 33
105.07 29258.3 675
107.0493 7262 167
107.0856 18647.1 430
109.0649 18455.2 425
109.1014 9220 212
111.0804 3452.2 79
115.0544 1616 37
117.07 9003.7 207
119.0857 21690.4 500
121.0649 11474.8 264
121.1013 9210.4 212
123.0806 14129.8 326
128.0621 2811.7 64
129.07 12736.6 293
130.0779 1936.9 44
131.0857 33861.4 781
133.0648 3875 89
133.1013 19908.1 459
135.0808 5981.8 138
135.117 5779.9 133
137.096 4108.9 94
141.0699 6243.3 144
142.0778 6415.9 148
143.0857 26077.1 601
144.0936 2416.2 55
145.0653 2328.5 53
145.1013 30424.7 701
147.0806 10185.7 235
147.117 10691.7 246
149.0962 9865.6 227
154.078 2817.7 65
155.0857 21583.6 497
156.0936 5296.7 122
157.1014 30108.8 694
158.0725 2920.9 67
159.0805 3672.9 84
159.117 24047.9 554
160.0886 1496.6 34
161.0963 14259.9 329
161.1327 2915.2 67
162.1044 1424.7 32
163.1119 11331.1 261
165.0699 1635.1 37
166.078 1941.7 44
167.0856 4319.4 99
168.0933 3700.7 85
169.1014 22811.8 526
170.1094 3456.9 79
171.0809 3602.3 83
171.117 20178.4 465
173.0963 22469 518
173.1326 6589.7 152
175.112 12543.2 289
175.1487 1160.2 26
177.127 1393.1 32
179.0859 2346.4 54
180.0936 2455.2 56
181.1015 11326.7 261
182.1094 5544.9 127
183.117 18452.7 425
184.1249 2696.1 62
185.0961 3728.3 86
185.1326 8890.4 205
187.1119 3583 82
187.1484 5934.3 136
189.1278 2555.3 58
192.0932 1897.8 43
193.1015 2850.1 65
194.1097 1314.2 30
195.117 15882.9 366
196.1246 4647.6 107
197.0956 1292.7 29
197.1327 12362.6 285
199.1118 6148.4 141
199.1484 3881.2 89
201.1274 4124 95
201.1633 1218.4 28
207.1173 4332.3 99
209.1328 7908.9 182
211.1122 2607.9 60
211.1483 14768.2 340
212.1196 2296.7 52
213.1277 8163.4 188
213.1635 2394.5 55
214.1348 2461.2 56
215.1436 3439.8 79
221.1326 3223.4 74
223.148 3111 71
225.1277 4566.5 105
225.1639 8141.4 187
227.1432 5039.5 116
228.1512 3925.1 90
229.1589 4468.2 103
235.1484 1730.5 39
237.1638 5789.8 133
239.1431 3184.2 73
251.1801 2277.5 52
253.1592 3500.7 80
253.1948 2050.5 47
255.175 4150.4 95
269.1901 1412.1 32
277.1958 933.3 21
280.1829 1086.9 25
295.2044 1283.5 29
//
