ACCESSION: MSBNK-UFZ-WANA227125AF82PH
RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-055g-4900000000-3d3ae2b51597004fcf0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -3.19
55.0541 C4H7+ 1 55.0542 -2.3
67.0542 C5H7+ 1 67.0542 -0.88
69.0699 C5H9+ 1 69.0699 -0.08
71.0491 C4H7O+ 1 71.0491 0.03
77.0387 C6H5+ 1 77.0386 0.98
79.0544 C6H7+ 1 79.0542 1.57
81.07 C6H9+ 1 81.0699 1.38
83.0493 C5H7O+ 1 83.0491 1.75
85.065 C5H9O+ 1 85.0648 1.98
91.0544 C7H7+ 1 91.0542 1.78
93.0701 C7H9+ 1 93.0699 2.21
95.049 C6H7O+ 1 95.0491 -1.93
95.0857 C7H11+ 1 95.0855 1.83
97.065 C6H9O+ 1 97.0648 2.02
105.0701 C8H9+ 1 105.0699 1.95
107.0494 C7H7O+ 1 107.0491 2.14
107.0857 C8H11+ 1 107.0855 1.77
109.065 C7H9O+ 1 109.0648 2.23
109.1015 C8H13+ 1 109.1012 2.92
115.0544 C9H7+ 1 115.0542 1.26
117.0701 C9H9+ 1 117.0699 1.5
119.0857 C9H11+ 1 119.0855 1.21
121.0649 C8H9O+ 1 121.0648 1.07
121.1014 C9H13+ 1 121.1012 1.94
123.0806 C8H11O+ 1 123.0804 1.48
128.0623 C10H8+ 1 128.0621 2.06
129.0701 C10H9+ 1 129.0699 1.45
130.0778 C10H10+ 1 130.0777 0.5
131.0858 C10H11+ 1 131.0855 1.78
133.065 C9H9O+ 1 133.0648 1.83
133.1015 C10H13+ 1 133.1012 2.34
135.0811 C9H11O+ 1 135.0804 4.97
141.07 C11H9+ 1 141.0699 0.66
142.078 C11H10+ 1 142.0777 2.25
143.0857 C11H11+ 1 143.0855 1.38
145.0649 C10H9O+ 1 145.0648 0.47
145.1014 C11H13+ 1 145.1012 1.46
146.073 C10H10O+ 1 146.0726 2.55
147.0805 C10H11O+ 1 147.0804 0.67
149.0965 C10H13O+ 1 149.0961 2.91
153.0705 C12H9+ 1 153.0699 3.83
154.078 C12H10+ 1 154.0777 1.81
155.0857 C12H11+ 1 155.0855 1.4
156.0935 C12H12+ 1 156.0934 1.09
157.1015 C12H13+ 1 157.1012 2.24
158.0725 C11H10O+ 1 158.0726 -0.72
159.0806 C11H11O+ 1 159.0804 0.72
159.1169 C12H15+ 1 159.1168 0.67
161.0965 C11H13O+ 1 161.0961 2.8
163.1118 C11H15O+ 1 163.1117 0.15
165.0698 C13H9+ 1 165.0699 -0.36
166.0779 C13H10+ 1 166.0777 1.48
167.0857 C13H11+ 1 167.0855 1.2
168.0938 C13H12+ 1 168.0934 2.56
169.1016 C13H13+ 1 169.1012 2.28
170.1093 C13H14+ 1 170.109 2
171.1172 C13H15+ 1 171.1168 2
173.0964 C12H13O+ 1 173.0961 1.5
179.0857 C14H11+ 1 179.0855 0.97
180.0938 C14H12+ 1 180.0934 2.66
181.1015 C14H13+ 1 181.1012 1.81
182.1088 C14H14+ 1 182.109 -1.05
183.117 C14H15+ 1 183.1168 1.05
185.0969 C13H13O+ 1 185.0961 4.48
192.094 C15H12+ 1 192.0934 3.18
193.1015 C15H13+ 1 193.1012 1.51
194.1097 C15H14+ 1 194.109 3.55
195.1173 C15H15+ 1 195.1168 2.37
199.1121 C14H15O+ 1 199.1117 1.93
200.119 C14H16O+ 1 200.1196 -2.95
207.1168 C16H15+ 1 207.1168 -0.27
209.1327 C16H17+ 1 209.1325 1.14
211.1118 C15H15O+ 1 211.1117 0.46
211.1483 C16H19+ 1 211.1481 0.85
213.1277 C15H17O+ 1 213.1274 1.26
214.1343 C15H18O+ 1 214.1352 -4.09
225.1274 C16H17O+ 1 225.1274 -0.09
227.1427 C16H19O+ 1 227.143 -1.55
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
55.0177 1353.5 50
55.0541 4307.3 160
67.0542 8214.3 305
69.0699 1810.3 67
71.0491 9979.4 371
77.0387 2590.2 96
79.0544 12410.1 461
81.07 10585.4 393
83.0493 11446.1 425
85.065 2396.5 89
91.0544 19896.8 739
93.0701 12978.5 482
95.049 1952.4 72
95.0857 12576.1 467
97.065 17547.2 652
105.0701 26870.6 999
107.0494 3737.6 138
107.0857 6729.7 250
109.065 7660.2 284
109.1015 2035.1 75
115.0544 3668 136
117.0701 10790 401
119.0857 11210.4 416
121.0649 6819.6 253
121.1014 1266.2 47
123.0806 3904.5 145
128.0623 7305.8 271
129.0701 13193.1 490
130.0778 4049.7 150
131.0858 15294.4 568
133.065 2181.9 81
133.1015 4586.9 170
135.0811 1277.4 47
141.07 7442.5 276
142.078 8576.2 318
143.0857 12476.8 463
145.0649 1746.8 64
145.1014 9203.3 342
146.073 1335.9 49
147.0805 3515.9 130
149.0965 2043.1 75
153.0705 3044.6 113
154.078 3962.5 147
155.0857 10920.6 406
156.0935 4362.8 162
157.1015 9722.7 361
158.0725 1889.6 70
159.0806 2430.8 90
159.1169 3898 144
161.0965 2177.7 80
163.1118 1954.7 72
165.0698 4360.2 162
166.0779 2827.3 105
167.0857 5511.9 204
168.0938 2670.8 99
169.1016 10048.7 373
170.1093 1869.6 69
171.1172 3456.4 128
173.0964 3347.9 124
179.0857 3490.6 129
180.0938 2657.6 98
181.1015 6240.4 232
182.1088 2594.5 96
183.117 4799.5 178
185.0969 1186.7 44
192.094 1314.4 48
193.1015 2498 92
194.1097 1610.9 59
195.1173 4787.9 178
199.1121 2093.2 77
200.119 1431.7 53
207.1168 1911.7 71
209.1327 2986.7 111
211.1118 1183.8 44
211.1483 1276.5 47
213.1277 3717.3 138
214.1343 1383.9 51
225.1274 1456.4 54
227.1427 1110.3 41
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