ACCESSION: MSBNK-UFZ-WANA221911C9CFPH
RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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: splash10-0a59-1920000000-9cc3e71658cfb2edf5fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.41
69.0696 C5H9+ 1 69.0699 -3.94
79.054 C6H7+ 1 79.0542 -2.34
81.0333 C5H5O+ 1 81.0335 -2.52
81.0697 C6H9+ 1 81.0699 -2.34
83.0489 C5H7O+ 1 83.0491 -2.42
91.054 C7H7+ 1 91.0542 -2.31
93.0697 C7H9+ 1 93.0699 -2.04
95.0489 C6H7O+ 1 95.0491 -2.17
95.0853 C7H11+ 1 95.0855 -1.94
97.0648 C6H9O+ 1 97.0648 -0.19
105.0331 C7H5O+ 1 105.0335 -3.25
105.0697 C8H9+ 1 105.0699 -2.1
107.0489 C7H7O+ 1 107.0491 -1.92
107.0854 C8H11+ 1 107.0855 -1.57
109.0645 C7H9O+ 1 109.0648 -2.24
109.101 C8H13+ 1 109.1012 -1.55
117.0697 C9H9+ 1 117.0699 -1.45
119.0491 C8H7O+ 1 119.0491 -0.71
119.0853 C9H11+ 1 119.0855 -2
121.0645 C8H9O+ 1 121.0648 -2.34
121.101 C9H13+ 1 121.1012 -1.71
123.0801 C8H11O+ 1 123.0804 -2.37
129.0697 C10H9+ 1 129.0699 -1.76
131.0491 C9H7O+ 1 131.0491 -0.61
131.0853 C10H11+ 1 131.0855 -2.07
133.0645 C9H9O+ 1 133.0648 -1.97
133.1009 C10H13+ 1 133.1012 -2.04
135.0802 C9H11O+ 1 135.0804 -1.94
135.1165 C10H15+ 1 135.1168 -2.12
137.0959 C9H13O+ 1 137.0961 -1.7
141.0696 C11H9+ 1 141.0699 -1.65
143.0852 C11H11+ 1 143.0855 -1.95
145.0645 C10H9O+ 1 145.0648 -2.28
145.1009 C11H13+ 1 145.1012 -1.82
147.0802 C10H11O+ 1 147.0804 -1.74
147.1166 C11H15+ 1 147.1168 -1.8
149.0958 C10H13O+ 1 149.0961 -1.82
149.132 C11H17+ 1 149.1325 -3.31
153.0695 C12H9+ 1 153.0699 -2.76
155.0852 C12H11+ 1 155.0855 -2.26
157.0646 C11H9O+ 1 157.0648 -1.41
157.1009 C12H13+ 1 157.1012 -1.66
159.0801 C11H11O+ 1 159.0804 -1.98
159.1165 C12H15+ 1 159.1168 -1.94
161.0959 C11H13O+ 1 161.0961 -1.4
161.1322 C12H17+ 1 161.1325 -1.92
163.1114 C11H15O+ 1 163.1117 -2.14
167.0854 C13H11+ 1 167.0855 -0.88
168.0929 C13H12+ 1 168.0934 -2.42
169.1007 C13H13+ 1 169.1012 -2.67
171.0799 C12H11O+ 1 171.0804 -3.2
171.1166 C13H15+ 1 171.1168 -1.47
173.0958 C12H13O+ 1 173.0961 -1.57
173.1322 C13H17+ 1 173.1325 -1.7
175.1114 C12H15O+ 1 175.1117 -1.88
175.1482 C13H19+ 1 175.1481 0.42
179.0855 C14H11+ 1 179.0855 -0.25
181.1009 C14H13+ 1 181.1012 -1.67
183.0802 C13H11O+ 1 183.0804 -1.08
183.1165 C14H15+ 1 183.1168 -2.04
185.0956 C13H13O+ 1 185.0961 -2.53
185.1323 C14H17+ 1 185.1325 -1.17
187.1113 C13H15O+ 1 187.1117 -2.4
187.148 C14H19+ 1 187.1481 -0.65
189.1269 C13H17O+ 1 189.1274 -2.83
191.0857 C15H11+ 1 191.0855 0.68
193.1012 C15H13+ 1 193.1012 0.38
195.1164 C15H15+ 1 195.1168 -2.03
197.0957 C14H13O+ 1 197.0961 -1.94
197.1322 C15H17+ 1 197.1325 -1.36
199.1115 C14H15O+ 1 199.1117 -1.21
199.1477 C15H19+ 1 199.1481 -1.94
201.127 C14H17O+ 1 201.1274 -1.71
201.1634 C15H21+ 1 201.1638 -1.9
203.1427 C14H19O+ 1 203.143 -1.81
205.1013 C16H13+ 1 205.1012 0.78
206.1091 C16H14+ 1 206.109 0.64
207.1163 C16H15+ 1 207.1168 -2.37
209.0954 C15H13O+ 1 209.0961 -3.52
209.1321 C16H17+ 1 209.1325 -1.74
211.1114 C15H15O+ 1 211.1117 -1.8
211.1475 C16H19+ 1 211.1481 -2.78
213.1271 C15H17O+ 1 213.1274 -1.33
213.1636 C16H21+ 1 213.1638 -0.87
215.1426 C15H19O+ 1 215.143 -2.08
217.158 C15H21O+ 1 217.1587 -3.09
219.1174 C17H15+ 1 219.1168 2.55
219.1741 C15H23O+ 1 219.1743 -1.23
221.1319 C17H17+ 1 221.1325 -2.56
223.1115 C16H15O+ 1 223.1117 -0.91
223.1476 C17H19+ 1 223.1481 -2.18
225.1272 C16H17O+ 1 225.1274 -1.02
225.1633 C17H21+ 1 225.1638 -2.21
227.1431 C16H19O+ 1 227.143 0.35
229.1583 C16H21O+ 1 229.1587 -1.7
230.1664 C16H22O+ 1 230.1665 -0.36
231.1739 C16H23O+ 1 231.1743 -1.94
233.1315 C18H17+ 1 233.1325 -4.11
235.1477 C18H19+ 1 235.1481 -1.99
237.1265 C17H17O+ 1 237.1274 -3.59
237.1637 C18H21+ 1 237.1638 -0.41
239.1425 C17H19O+ 1 239.143 -2.07
241.158 C17H21O+ 1 241.1587 -2.99
243.174 C17H23O+ 1 243.1743 -1.44
247.147 C19H19+ 1 247.1481 -4.57
249.1636 C19H21+ 1 249.1638 -0.79
251.1431 C18H19O+ 1 251.143 0.3
251.1785 C19H23+ 1 251.1794 -3.62
253.1582 C18H21O+ 1 253.1587 -1.98
264.1498 C19H20O+ 1 264.1509 -4.02
265.1584 C19H21O+ 1 265.1587 -1.17
265.1952 C20H25+ 1 265.1951 0.29
267.1734 C19H23O+ 1 267.1743 -3.55
269.1904 C19H25O+ 1 269.19 1.36
275.1792 C21H23+ 1 275.1794 -0.88
293.1893 C21H25O+ 1 293.19 -2.28
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
67.0539 11470.5 68
69.0696 5097 30
79.054 20962.3 125
81.0333 51450 309
81.0697 20868.5 125
83.0489 52007.9 312
91.054 24162.2 145
93.0697 26048.4 156
95.0489 6495.4 39
95.0853 29761.4 178
97.0648 6990.8 41
105.0331 5603.4 33
105.0697 28115.6 168
107.0489 40104.4 240
107.0854 20385.5 122
109.0645 166337.5 999
109.101 14220.3 85
117.0697 20069.5 120
119.0491 2390.7 14
119.0853 39480.1 237
121.0645 20672.1 124
121.101 19562.6 117
123.0801 13276.4 79
129.0697 24620.4 147
131.0491 2430.8 14
131.0853 35852.5 215
133.0645 31296.3 187
133.1009 29748.2 178
135.0802 47032.9 282
135.1165 9090.4 54
137.0959 6070.7 36
141.0696 11156.2 67
143.0852 27542.7 165
145.0645 9183.4 55
145.1009 41273 247
147.0802 35876.5 215
147.1166 19406.9 116
149.0958 41858 251
149.132 7049.4 42
153.0695 3095.2 18
155.0852 20010.2 120
157.0646 6650.8 39
157.1009 30233.6 181
159.0801 28288.2 169
159.1165 23885.9 143
161.0959 29622.6 177
161.1322 17780.9 106
163.1114 26518.4 159
167.0854 8695.8 52
168.0929 3651.3 21
169.1007 22170.7 133
171.0799 4975.2 29
171.1166 34322.9 206
173.0958 17397 104
173.1322 23682.3 142
175.1114 30393.5 182
175.1482 8902.3 53
179.0855 3646.4 21
181.1009 19766.4 118
183.0802 4477.6 26
183.1165 37142.2 223
185.0956 9815.3 58
185.1323 22986.9 138
187.1113 11804.5 70
187.148 4273.9 25
189.1269 14523.7 87
191.0857 2599 15
193.1012 7342.2 44
195.1164 14393.5 86
197.0957 6219.6 37
197.1322 16525.8 99
199.1115 11842.2 71
199.1477 9697.1 58
201.127 43146.4 259
201.1634 14793.7 88
203.1427 11677.9 70
205.1013 3004.8 18
206.1091 2208.2 13
207.1163 6329.5 38
209.0954 4502.8 27
209.1321 10894.2 65
211.1114 4579.5 27
211.1475 7568.4 45
213.1271 7330.2 44
213.1636 24765.7 148
215.1426 10079.1 60
217.158 5607.6 33
219.1174 7655.2 45
219.1741 13048.6 78
221.1319 5396.5 32
223.1115 5891.2 35
223.1476 14962.5 89
225.1272 3752.1 22
225.1633 15882.1 95
227.1431 5840 35
229.1583 6957.4 41
230.1664 8289.2 49
231.1739 31695.7 190
233.1315 6179.9 37
235.1477 12593.9 75
237.1265 4878.6 29
237.1637 4924.9 29
239.1425 5361.2 32
241.158 9252.1 55
243.174 20426.3 122
247.147 3292.7 19
249.1636 5622.7 33
251.1431 3287.6 19
251.1785 7827.4 47
253.1582 7099.9 42
264.1498 2359.5 14
265.1584 6322.5 37
265.1952 3830 23
267.1734 2449 14
269.1904 2587.4 15
275.1792 7830.2 47
293.1893 23246.6 139
//
