ACCESSION: MSBNK-UFZ-WANA2219155BE0PH
RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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 60 % (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 11.298 min
MS$FOCUSED_ION: BASE_PEAK 311.2006
MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12725767
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: splash10-0a59-2900000000-ff8be40e4c52df4842e5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.27
69.0697 C5H9+ 1 69.0699 -1.96
79.054 C6H7+ 1 79.0542 -2.34
81.0333 C5H5O+ 1 81.0335 -2.05
81.0697 C6H9+ 1 81.0699 -2.34
83.049 C5H7O+ 1 83.0491 -1.96
91.0541 C7H7+ 1 91.0542 -1.56
93.0697 C7H9+ 1 93.0699 -1.95
95.0489 C6H7O+ 1 95.0491 -2.98
95.0853 C7H11+ 1 95.0855 -2.66
97.0647 C6H9O+ 1 97.0648 -0.82
103.0543 C8H7+ 1 103.0542 0.39
105.0333 C7H5O+ 1 105.0335 -1.51
105.0697 C8H9+ 1 105.0699 -1.66
107.049 C7H7O+ 1 107.0491 -1.63
107.0853 C8H11+ 1 107.0855 -2.21
109.0646 C7H9O+ 1 109.0648 -1.96
109.1011 C8H13+ 1 109.1012 -0.99
115.0542 C9H7+ 1 115.0542 -0.29
117.0696 C9H9+ 1 117.0699 -2.03
119.0496 C8H7O+ 1 119.0491 3.52
119.0853 C9H11+ 1 119.0855 -1.55
121.0645 C8H9O+ 1 121.0648 -2.34
121.101 C9H13+ 1 121.1012 -1.71
123.0802 C8H11O+ 1 123.0804 -1.56
128.0616 C10H8+ 1 128.0621 -3.68
129.0696 C10H9+ 1 129.0699 -1.99
131.0487 C9H7O+ 1 131.0491 -3.4
131.0853 C10H11+ 1 131.0855 -1.72
133.0645 C9H9O+ 1 133.0648 -2.09
133.1009 C10H13+ 1 133.1012 -1.81
135.0803 C9H11O+ 1 135.0804 -1.15
135.1165 C10H15+ 1 135.1168 -2.23
141.0698 C11H9+ 1 141.0699 -0.89
142.0775 C11H10+ 1 142.0777 -1.42
143.0853 C11H11+ 1 143.0855 -1.31
145.0642 C10H9O+ 1 145.0648 -4.39
145.1011 C11H13+ 1 145.1012 -0.87
147.0803 C10H11O+ 1 147.0804 -1.22
147.1165 C11H15+ 1 147.1168 -2.52
149.096 C10H13O+ 1 149.0961 -0.9
153.0697 C12H9+ 1 153.0699 -0.97
154.0773 C12H10+ 1 154.0777 -2.66
155.0852 C12H11+ 1 155.0855 -2.35
156.0933 C12H12+ 1 156.0934 -0.39
157.0641 C11H9O+ 1 157.0648 -4.52
157.1009 C12H13+ 1 157.1012 -2.05
159.0801 C11H11O+ 1 159.0804 -2.36
159.1165 C12H15+ 1 159.1168 -2.32
161.0959 C11H13O+ 1 161.0961 -1.21
161.1321 C12H17+ 1 161.1325 -2.4
163.1119 C11H15O+ 1 163.1117 0.67
165.0698 C13H9+ 1 165.0699 -0.7
167.0854 C13H11+ 1 167.0855 -0.79
168.0928 C13H12+ 1 168.0934 -3.15
169.1006 C13H13+ 1 169.1012 -3.39
171.1164 C13H15+ 1 171.1168 -2.27
173.0957 C12H13O+ 1 173.0961 -2.09
173.1323 C13H17+ 1 173.1325 -1.26
175.1121 C12H15O+ 1 175.1117 1.86
179.0856 C14H11+ 1 179.0855 0.51
181.101 C14H13+ 1 181.1012 -0.74
183.1164 C14H15+ 1 183.1168 -2.13
195.1171 C15H15+ 1 195.1168 1.57
199.1109 C14H15O+ 1 199.1117 -4.43
199.1479 C15H19+ 1 199.1481 -1.25
201.1271 C14H17O+ 1 201.1274 -1.48
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
67.054 5022.5 71
69.0697 1178.9 16
79.054 10748.9 153
81.0333 21234 302
81.0697 8872.7 126
83.049 21078.2 300
91.0541 14674.5 209
93.0697 12135.7 172
95.0489 2913.7 41
95.0853 7011.5 99
97.0647 1612.2 22
103.0543 1761.7 25
105.0333 6172 87
105.0697 15811.7 225
107.049 11612.8 165
107.0853 7387.5 105
109.0646 70080.5 999
109.1011 4018.5 57
115.0542 1168.8 16
117.0696 10151.7 144
119.0496 1211.3 17
119.0853 12906.4 183
121.0645 4403.8 62
121.101 5065.8 72
123.0802 4131.4 58
128.0616 1684.8 24
129.0696 9955.7 141
131.0487 1770.9 25
131.0853 11490.7 163
133.0645 9489.8 135
133.1009 7096 101
135.0803 8531.5 121
135.1165 1324.8 18
141.0698 4937.6 70
142.0775 1635 23
143.0853 9379.6 133
145.0642 1879.8 26
145.1011 9484 135
147.0803 6963 99
147.1165 3545.5 50
149.096 6709.3 95
153.0697 1666.6 23
154.0773 1534.9 21
155.0852 7344.5 104
156.0933 1366.1 19
157.0641 1214.4 17
157.1009 6516.2 92
159.0801 4870.4 69
159.1165 3997.5 56
161.0959 4397.9 62
161.1321 1833.7 26
163.1119 2493.8 35
165.0698 1272.1 18
167.0854 2977.9 42
168.0928 1690.2 24
169.1006 3321.5 47
171.1164 5335.7 76
173.0957 2600.9 37
173.1323 2968.8 42
175.1121 1929.6 27
179.0856 1629.6 23
181.101 3476.9 49
183.1164 3948 56
195.1171 2140.9 30
199.1109 1020.7 14
199.1479 1514.2 21
201.1271 6215.9 88
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