ACCESSION: MSBNK-UFZ-WANA2219213166PH
RECORD_TITLE: Gestoden; 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$NAME: Gestoden
CH$NAME: Gestodene
CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H26O2
CH$EXACT_MASS: 310.193280072
CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]
CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1
CH$LINK: CAS
60282-87-3
CH$LINK: CHEBI
135323
CH$LINK: KEGG
D04316
CH$LINK: PUBCHEM
CID:3033968
CH$LINK: INCHIKEY
SIGSPDASOTUPFS-XUDSTZEESA-N
CH$LINK: CHEMSPIDER
2298532
CH$LINK: COMPTOX
DTXSID6046478
AC$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 11.320 min
MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9641104
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: splash10-0a59-3900000000-c902b7d894dbd183c5a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0382 C6H5+ 1 77.0386 -4.97
79.0539 C6H7+ 1 79.0542 -3.83
81.0332 C5H5O+ 1 81.0335 -3.79
81.0696 C6H9+ 1 81.0699 -3.7
83.0488 C5H7O+ 1 83.0491 -3.67
91.0539 C7H7+ 1 91.0542 -3.42
93.0696 C7H9+ 1 93.0699 -3.2
95.0489 C6H7O+ 1 95.0491 -2.82
95.0852 C7H11+ 1 95.0855 -3.39
103.0538 C8H7+ 1 103.0542 -4.3
105.0331 C7H5O+ 1 105.0335 -3.56
105.0695 C8H9+ 1 105.0699 -3.2
107.0488 C7H7O+ 1 107.0491 -3.42
107.0852 C8H11+ 1 107.0855 -3.43
109.0644 C7H9O+ 1 109.0648 -3.51
115.0539 C9H7+ 1 115.0542 -3.25
116.0619 C9H8+ 1 116.0621 -1.18
117.0695 C9H9+ 1 117.0699 -3.07
119.0487 C8H7O+ 1 119.0491 -3.46
119.0851 C9H11+ 1 119.0855 -3.34
121.0645 C8H9O+ 1 121.0648 -2.21
121.1008 C9H13+ 1 121.1012 -2.72
123.0801 C8H11O+ 1 123.0804 -2.42
128.0617 C10H8+ 1 128.0621 -2.95
129.0694 C10H9+ 1 129.0699 -3.39
130.0772 C10H10+ 1 130.0777 -3.49
131.0851 C10H11+ 1 131.0855 -3.46
133.0643 C9H9O+ 1 133.0648 -3.45
133.1008 C10H13+ 1 133.1012 -2.82
135.08 C9H11O+ 1 135.0804 -3.61
135.117 C10H15+ 1 135.1168 1.41
141.0694 C11H9+ 1 141.0699 -3.45
142.0771 C11H10+ 1 142.0777 -4.3
143.0851 C11H11+ 1 143.0855 -2.99
144.0565 C10H8O+ 1 144.057 -3.45
145.0644 C10H9O+ 1 145.0648 -2.37
145.1007 C11H13+ 1 145.1012 -3.17
147.0801 C10H11O+ 1 147.0804 -2.24
147.1165 C11H15+ 1 147.1168 -2.5
149.0956 C10H13O+ 1 149.0961 -3.23
153.0693 C12H9+ 1 153.0699 -3.75
154.0771 C12H10+ 1 154.0777 -3.73
155.085 C12H11+ 1 155.0855 -3.42
157.0641 C11H9O+ 1 157.0648 -4.7
157.1008 C12H13+ 1 157.1012 -2.23
159.0801 C11H11O+ 1 159.0804 -2.35
159.1162 C12H15+ 1 159.1168 -3.65
161.0955 C11H13O+ 1 161.0961 -3.45
161.1321 C12H17+ 1 161.1325 -2.09
163.1114 C11H15O+ 1 163.1117 -1.81
165.0697 C13H9+ 1 165.0699 -1.2
166.0769 C13H10+ 1 166.0777 -4.95
167.0849 C13H11+ 1 167.0855 -3.82
168.0928 C13H12+ 1 168.0934 -3.34
169.1009 C13H13+ 1 169.1012 -1.78
171.0807 C12H11O+ 1 171.0804 1.69
171.1165 C13H15+ 1 171.1168 -1.93
173.0954 C12H13O+ 1 173.0961 -3.79
173.132 C13H17+ 1 173.1325 -2.52
175.1115 C12H15O+ 1 175.1117 -1.39
179.0849 C14H11+ 1 179.0855 -3.46
181.1007 C14H13+ 1 181.1012 -2.83
183.1164 C14H15+ 1 183.1168 -2.45
185.0957 C13H13O+ 1 185.0961 -1.87
185.1319 C14H17+ 1 185.1325 -3.24
191.0852 C15H11+ 1 191.0855 -1.92
193.1012 C15H13+ 1 193.1012 0.17
195.1163 C15H15+ 1 195.1168 -2.95
197.1317 C15H17+ 1 197.1325 -3.76
199.1121 C14H15O+ 1 199.1117 1.93
201.1268 C14H17O+ 1 201.1274 -3.16
209.133 C16H17+ 1 209.1325 2.38
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
77.0382 5493.3 41
79.0539 36207.9 271
81.0332 45844.8 344
81.0696 32037.4 240
83.0488 45418.2 340
91.0539 48257.3 362
93.0696 28483.8 213
95.0489 5585.9 41
95.0852 15941.8 119
103.0538 4168.1 31
105.0331 15895.8 119
105.0695 40661.9 305
107.0488 26519.3 199
107.0852 15158.7 113
109.0644 133089.7 999
115.0539 7750.9 58
116.0619 4234.4 31
117.0695 24657.8 185
119.0487 2210.5 16
119.0851 25058.6 188
121.0645 6941.7 52
121.1008 6817.5 51
123.0801 7408.1 55
128.0617 10100.1 75
129.0694 25650.3 192
130.0772 3448.3 25
131.0851 24275.8 182
133.0643 17099.4 128
133.1008 12714 95
135.08 12809.8 96
135.117 1692.5 12
141.0694 12383.9 92
142.0771 7440.9 55
143.0851 18325.6 137
144.0565 2303 17
145.0644 5659.6 42
145.1007 15293.7 114
147.0801 9540.7 71
147.1165 4997 37
149.0956 8165.4 61
153.0693 7497.4 56
154.0771 5638.2 42
155.085 15625.3 117
157.0641 3194 23
157.1008 8262.3 62
159.0801 7905.8 59
159.1162 6406.4 48
161.0955 7776.7 58
161.1321 3576.5 26
163.1114 2928.3 21
165.0697 4131.9 31
166.0769 3576.2 26
167.0849 7826.9 58
168.0928 4336.7 32
169.1009 7152.2 53
171.0807 2252.4 16
171.1165 7738.6 58
173.0954 4393.2 32
173.132 4713 35
175.1115 2112.8 15
179.0849 3548.5 26
181.1007 7134.6 53
183.1164 4904.9 36
185.0957 1681.9 12
185.1319 2025.4 15
191.0852 1409.7 10
193.1012 2564.3 19
195.1163 1896.5 14
197.1317 1883.2 14
199.1121 1555.8 11
201.1268 9371.8 70
209.133 1453.3 10
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