ACCESSION: MSBNK-UFZ-WANA2271237762PH
RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-052e-3900000000-3737d816db4ca975beb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -3.88
55.054 C4H7+ 1 55.0542 -3.48
67.0541 C5H7+ 1 67.0542 -1.33
69.0698 C5H9+ 1 69.0699 -1.74
71.0491 C4H7O+ 1 71.0491 -0.51
77.0389 C6H5+ 1 77.0386 4.34
79.0543 C6H7+ 1 79.0542 0.42
81.0699 C6H9+ 1 81.0699 0.34
83.0492 C5H7O+ 1 83.0491 0.46
85.0648 C5H9O+ 1 85.0648 0.37
91.0543 C7H7+ 1 91.0542 0.77
93.07 C7H9+ 1 93.0699 0.9
95.049 C6H7O+ 1 95.0491 -1.45
95.0856 C7H11+ 1 95.0855 1.03
97.0649 C6H9O+ 1 97.0648 1
99.0442 C5H7O2+ 1 99.0441 1.2
105.07 C8H9+ 1 105.0699 0.86
107.0493 C7H7O+ 1 107.0491 1.71
107.0856 C8H11+ 1 107.0855 0.98
109.0649 C7H9O+ 1 109.0648 0.9
109.1013 C8H13+ 1 109.1012 0.96
111.0806 C7H11O+ 1 111.0804 1.3
115.0542 C9H7+ 1 115.0542 -0.53
117.0699 C9H9+ 1 117.0699 0.58
119.0857 C9H11+ 1 119.0855 1.27
121.0649 C8H9O+ 1 121.0648 0.88
121.1011 C9H13+ 1 121.1012 -0.58
123.0805 C8H11O+ 1 123.0804 0.3
128.0623 C10H8+ 1 128.0621 1.82
129.0699 C10H9+ 1 129.0699 0.39
130.0778 C10H10+ 1 130.0777 0.39
131.0856 C10H11+ 1 131.0855 0.62
133.0649 C9H9O+ 1 133.0648 1.14
133.1013 C10H13+ 1 133.1012 0.85
135.0803 C9H11O+ 1 135.0804 -1.35
135.117 C10H15+ 1 135.1168 0.96
141.0701 C11H9+ 1 141.0699 1.85
142.0778 C11H10+ 1 142.0777 0.54
143.0856 C11H11+ 1 143.0855 0.74
144.0934 C11H12+ 1 144.0934 0.09
145.0646 C10H9O+ 1 145.0648 -1.53
145.1013 C11H13+ 1 145.1012 0.51
146.0726 C10H10O+ 1 146.0726 0.05
147.0806 C10H11O+ 1 147.0804 0.98
147.1169 C11H15+ 1 147.1168 0.5
149.0962 C10H13O+ 1 149.0961 0.96
153.0701 C12H9+ 1 153.0699 1.14
154.078 C12H10+ 1 154.0777 1.61
155.0856 C12H11+ 1 155.0855 0.51
156.0934 C12H12+ 1 156.0934 0.31
157.1013 C12H13+ 1 157.1012 0.69
158.0725 C11H10O+ 1 158.0726 -0.52
159.117 C12H15+ 1 159.1168 1.15
160.0888 C11H12O+ 1 160.0883 3.2
161.0963 C11H13O+ 1 161.0961 1.19
162.104 C11H14O+ 1 162.1039 0.43
163.1118 C11H15O+ 1 163.1117 0.06
165.0704 C13H9+ 1 165.0699 3.33
166.0781 C13H10+ 1 166.0777 2.68
167.0857 C13H11+ 1 167.0855 0.84
168.0931 C13H12+ 1 168.0934 -1.52
169.1014 C13H13+ 1 169.1012 1.47
170.1092 C13H14+ 1 170.109 1.02
171.0805 C12H11O+ 1 171.0804 0.08
171.117 C13H15+ 1 171.1168 0.75
173.0961 C12H13O+ 1 173.0961 -0.18
173.1324 C13H17+ 1 173.1325 -0.4
175.1116 C12H15O+ 1 175.1117 -0.61
179.0857 C14H11+ 1 179.0855 0.88
180.0932 C14H12+ 1 180.0934 -0.64
181.1013 C14H13+ 1 181.1012 0.71
182.1094 C14H14+ 1 182.109 2.14
183.1168 C14H15+ 1 183.1168 0.05
184.1249 C14H16+ 1 184.1247 1.3
185.0961 C13H13O+ 1 185.0961 0.19
185.1329 C14H17+ 1 185.1325 2.12
187.1116 C13H15O+ 1 187.1117 -0.62
187.1475 C14H19+ 1 187.1481 -3.35
192.0939 C15H12+ 1 192.0934 2.78
193.1013 C15H13+ 1 193.1012 0.56
194.1088 C15H14+ 1 194.109 -0.85
195.117 C15H15+ 1 195.1168 0.88
196.1248 C15H16+ 1 196.1247 0.96
197.0955 C14H13O+ 1 197.0961 -2.86
197.1326 C15H17+ 1 197.1325 0.65
199.1119 C14H15O+ 1 199.1117 0.86
199.1472 C15H19+ 1 199.1481 -4.86
200.12 C14H16O+ 1 200.1196 2.38
201.1273 C14H17O+ 1 201.1274 -0.43
207.1167 C16H15+ 1 207.1168 -0.78
209.1325 C16H17+ 1 209.1325 -0.03
211.1125 C15H15O+ 1 211.1117 3.42
211.148 C16H19+ 1 211.1481 -0.74
212.1202 C15H16O+ 1 212.1196 3.05
213.1275 C15H17O+ 1 213.1274 0.33
213.1644 C16H21+ 1 213.1638 3.08
214.136 C15H18O+ 1 214.1352 3.47
221.1325 C17H17+ 1 221.1325 0.19
223.1492 C17H19+ 1 223.1481 4.85
225.1638 C17H21+ 1 225.1638 0.21
227.143 C16H19O+ 1 227.143 -0.21
228.1511 C16H20O+ 1 228.1509 1.07
229.1587 C16H21O+ 1 229.1587 0.07
237.1636 C18H21+ 1 237.1638 -0.83
239.1423 C17H19O+ 1 239.143 -3.01
253.1585 C18H21O+ 1 253.1587 -0.93
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
55.0176 1701.3 54
55.054 4378.9 140
67.0541 9500.4 303
69.0698 2818.3 90
71.0491 14604.2 467
77.0389 1281.6 40
79.0543 12472.6 398
81.0699 13584.4 434
83.0492 14522.8 464
85.0648 5015.3 160
91.0543 18374.2 587
93.07 19651.9 628
95.049 2251.5 72
95.0856 20312.7 649
97.0649 28536.2 912
99.0442 1185.1 37
105.07 31237.7 999
107.0493 5521.2 176
107.0856 13018.1 416
109.0649 12039.9 385
109.1013 4779.7 152
111.0806 1874.2 59
115.0542 2141.7 68
117.0699 9684.9 309
119.0857 19208.6 614
121.0649 8490.7 271
121.1011 3885.5 124
123.0805 7874.2 251
128.0623 5012 160
129.0699 15511 496
130.0778 3085.9 98
131.0856 24007.7 767
133.0649 3656.4 116
133.1013 12050.5 385
135.0803 3425 109
135.117 1998 63
141.0701 6955.3 222
142.0778 8287.4 265
143.0856 18887.4 604
144.0934 3181.5 101
145.0646 1356.3 43
145.1013 18179.6 581
146.0726 2054.9 65
147.0806 5928.6 189
147.1169 3364.7 107
149.0962 4668.2 149
153.0701 2610.5 83
154.078 2516.1 80
155.0856 18116.2 579
156.0934 6341.3 202
157.1013 17290.3 552
158.0725 3203.3 102
159.117 10585 338
160.0888 1313 41
161.0963 7484 239
162.104 1797.5 57
163.1118 5448.9 174
165.0704 2573.7 82
166.0781 2435 77
167.0857 6821.3 218
168.0931 3039.8 97
169.1014 16892.9 540
170.1092 3020 96
171.0805 2183.5 69
171.117 9241.8 295
173.0961 8720.3 278
173.1324 2485.3 79
175.1116 5055.5 161
179.0857 2870.5 91
180.0932 2405.5 76
181.1013 8902.4 284
182.1094 4823.9 154
183.1168 10698.6 342
184.1249 1576.7 50
185.0961 2664.7 85
185.1329 4435.3 141
187.1116 2472.8 79
187.1475 2372.8 75
192.0939 2025.9 64
193.1013 2785.9 89
194.1088 2065.1 66
195.117 8865.3 283
196.1248 3680.2 117
197.0955 1565 50
197.1326 5119.7 163
199.1119 2406.4 76
199.1472 1344.5 42
200.12 1933.9 61
201.1273 1181.2 37
207.1167 2482.8 79
209.1325 5030.9 160
211.1125 2431.1 77
211.148 4389.1 140
212.1202 1624.5 51
213.1275 5653.2 180
213.1644 1469.5 46
214.136 1875.9 59
221.1325 1787.3 57
223.1492 1152.7 36
225.1638 2321.2 74
227.143 2526.8 80
228.1511 1989.9 63
229.1587 1303.5 41
237.1636 2989.1 95
239.1423 1585.2 50
253.1585 1802.3 57
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