ACCESSION: MSBNK-UFZ-WANA221913D9F1PH
RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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: splash10-0a59-2910000000-f693c2cfc41cbcdd8605
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.054 C6H7+ 1 79.0542 -2.54
81.0332 C5H5O+ 1 81.0335 -2.99
81.0696 C6H9+ 1 81.0699 -3.56
83.0489 C5H7O+ 1 83.0491 -3.07
91.054 C7H7+ 1 91.0542 -2.82
93.0696 C7H9+ 1 93.0699 -2.44
95.049 C6H7O+ 1 95.0491 -1.37
95.0853 C7H11+ 1 95.0855 -2.91
97.0646 C6H9O+ 1 97.0648 -1.84
105.0333 C7H5O+ 1 105.0335 -2.16
105.0695 C8H9+ 1 105.0699 -3.11
107.0489 C7H7O+ 1 107.0491 -2.49
107.0853 C8H11+ 1 107.0855 -2.57
109.0645 C7H9O+ 1 109.0648 -2.87
109.1009 C8H13+ 1 109.1012 -2.53
115.0538 C9H7+ 1 115.0542 -3.93
117.0696 C9H9+ 1 117.0699 -2.68
119.0488 C8H7O+ 1 119.0491 -2.82
119.0852 C9H11+ 1 119.0855 -2.57
121.0644 C8H9O+ 1 121.0648 -2.97
121.1008 C9H13+ 1 121.1012 -2.91
123.08 C8H11O+ 1 123.0804 -3.3
128.0615 C10H8+ 1 128.0621 -4.63
129.0695 C10H9+ 1 129.0699 -2.7
131.0489 C9H7O+ 1 131.0491 -1.66
131.0852 C10H11+ 1 131.0855 -2.42
133.0645 C9H9O+ 1 133.0648 -2.32
133.1009 C10H13+ 1 133.1012 -2.27
135.08 C9H11O+ 1 135.0804 -3.07
135.1164 C10H15+ 1 135.1168 -3.02
137.0958 C9H13O+ 1 137.0961 -2.04
141.0694 C11H9+ 1 141.0699 -3.38
142.0772 C11H10+ 1 142.0777 -3.57
143.0851 C11H11+ 1 143.0855 -3.01
145.0643 C10H9O+ 1 145.0648 -3.12
145.1008 C11H13+ 1 145.1012 -2.66
147.08 C10H11O+ 1 147.0804 -2.98
147.1164 C11H15+ 1 147.1168 -3.14
149.0956 C10H13O+ 1 149.0961 -3.15
149.1324 C11H17+ 1 149.1325 -0.65
154.077 C12H10+ 1 154.0777 -4.24
155.0852 C12H11+ 1 155.0855 -2.26
156.0932 C12H12+ 1 156.0934 -1.27
157.065 C11H9O+ 1 157.0648 1.31
157.1008 C12H13+ 1 157.1012 -2.43
159.0801 C11H11O+ 1 159.0804 -2.46
159.1165 C12H15+ 1 159.1168 -1.94
161.0958 C11H13O+ 1 161.0961 -1.68
161.1321 C12H17+ 1 161.1325 -2.11
163.1113 C11H15O+ 1 163.1117 -2.7
167.0853 C13H11+ 1 167.0855 -1.06
168.0929 C13H12+ 1 168.0934 -2.78
169.1008 C13H13+ 1 169.1012 -2.13
171.0805 C12H11O+ 1 171.0804 0.28
171.1164 C13H15+ 1 171.1168 -2.27
173.0957 C12H13O+ 1 173.0961 -2.53
173.1322 C13H17+ 1 173.1325 -1.88
175.1114 C12H15O+ 1 175.1117 -2.23
175.148 C13H19+ 1 175.1481 -0.8
179.0855 C14H11+ 1 179.0855 -0.42
181.1007 C14H13+ 1 181.1012 -2.51
183.1163 C14H15+ 1 183.1168 -2.63
185.0953 C13H13O+ 1 185.0961 -4.01
185.1323 C14H17+ 1 185.1325 -0.84
187.1114 C13H15O+ 1 187.1117 -1.75
187.1474 C14H19+ 1 187.1481 -3.99
189.127 C13H17O+ 1 189.1274 -1.95
193.1007 C15H13+ 1 193.1012 -2.39
195.1159 C15H15+ 1 195.1168 -5
197.1322 C15H17+ 1 197.1325 -1.36
199.1108 C14H15O+ 1 199.1117 -4.89
199.1475 C15H19+ 1 199.1481 -3.4
201.127 C14H17O+ 1 201.1274 -2.09
201.1632 C15H21+ 1 201.1638 -2.96
203.1424 C14H19O+ 1 203.143 -3.09
207.1167 C16H15+ 1 207.1168 -0.82
209.096 C15H13O+ 1 209.0961 -0.24
209.1317 C16H17+ 1 209.1325 -3.71
211.1481 C16H19+ 1 211.1481 -0.32
213.1263 C15H17O+ 1 213.1274 -4.91
213.1636 C16H21+ 1 213.1638 -1.01
215.1428 C15H19O+ 1 215.143 -0.94
219.1166 C17H15+ 1 219.1168 -1.14
221.1322 C17H17+ 1 221.1325 -1.46
223.1121 C16H15O+ 1 223.1117 1.76
223.1478 C17H19+ 1 223.1481 -1.56
225.1631 C17H21+ 1 225.1638 -2.82
230.1661 C16H22O+ 1 230.1665 -1.89
231.1737 C16H23O+ 1 231.1743 -2.8
235.1484 C18H19+ 1 235.1481 1.32
243.1739 C17H23O+ 1 243.1743 -1.69
251.18 C19H23+ 1 251.1794 2.39
273.1648 C21H21+ 1 273.1638 3.68
293.189 C21H25O+ 1 293.19 -3.22
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
79.054 11793 114
81.0332 32574.8 317
81.0696 13230.1 128
83.0489 28136.6 274
91.054 17248.4 168
93.0696 17852.5 173
95.049 3894.4 37
95.0853 16954.8 165
97.0646 2932.6 28
105.0333 6955.4 67
105.0695 18380.9 179
107.0489 19365.1 188
107.0853 13456.5 131
109.0645 102523.3 999
109.1009 7411.9 72
115.0538 2183.6 21
117.0696 11052.1 107
119.0488 1662.9 16
119.0852 21545.8 209
121.0644 9405.6 91
121.1008 8517 82
123.08 6840.3 66
128.0615 2295.7 22
129.0695 12985.9 126
131.0489 1383.2 13
131.0852 19127.6 186
133.0645 16627.5 162
133.1009 15031.5 146
135.08 18457.8 179
135.1164 1866.1 18
137.0958 2688 26
141.0694 7848.5 76
142.0772 2488.1 24
143.0851 16747 163
145.0643 3972.8 38
145.1008 20513.1 199
147.08 16044.2 156
147.1164 7019 68
149.0956 15187.3 147
149.1324 2310.3 22
154.077 2002.4 19
155.0852 11916.5 116
156.0932 1530.3 14
157.065 1725.9 16
157.1008 11645.1 113
159.0801 11397.5 111
159.1165 10503 102
161.0958 10835.4 105
161.1321 5393.4 52
163.1113 7801.6 76
167.0853 4835.3 47
168.0929 2948.3 28
169.1008 8650.1 84
171.0805 1888.8 18
171.1164 12569.7 122
173.0957 6855 66
173.1322 8166.2 79
175.1114 7694.4 74
175.148 2518.2 24
179.0855 1909.9 18
181.1007 7856.3 76
183.1163 13679.8 133
185.0953 3230.3 31
185.1323 7840.6 76
187.1114 5039.4 49
187.1474 2102 20
189.127 2416 23
193.1007 2039.7 19
195.1159 5302.7 51
197.1322 4871.4 47
199.1108 2981.1 29
199.1475 2134 20
201.127 15418.8 150
201.1632 3932.7 38
203.1424 1850.3 18
207.1167 1825.6 17
209.096 1285.8 12
209.1317 4244.9 41
211.1481 2187.7 21
213.1263 1604.9 15
213.1636 5416.5 52
215.1428 1660.1 16
219.1166 2223.5 21
221.1322 1326.2 12
223.1121 2203.5 21
223.1478 4008.3 39
225.1631 4287.8 41
230.1661 2176.5 21
231.1737 4317.7 42
235.1484 2196.9 21
243.1739 4782.3 46
251.18 1801.7 17
273.1648 1119.9 10
293.189 2117.9 20
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