ACCESSION: MSBNK-UFZ-WANA280913D9F1PH
RECORD_TITLE: 11-Ketotestosterone; 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$NAME: 11-Ketotestosterone
CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H26O3
CH$EXACT_MASS: 302.188194692
CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1
CH$LINK: CAS
564-35-2
CH$LINK: CHEBI
34133
CH$LINK: KEGG
C14256
CH$LINK: PUBCHEM
CID:5282365
CH$LINK: INCHIKEY
WTPMRQZHJLJSBO-XQALERBDSA-N
CH$LINK: CHEMSPIDER
4445528
CH$LINK: COMPTOX
DTXSID8036499
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.898 min
MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2399427
MS$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$SPLASH: splash10-05fs-1940000000-5e8a0aac13d75f4c98e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.84
69.0332 C4H5O+ 1 69.0335 -3.6
69.0696 C5H9+ 1 69.0699 -4.05
79.054 C6H7+ 1 79.0542 -2.25
81.0697 C6H9+ 1 81.0699 -2.43
83.049 C5H7O+ 1 83.0491 -1.87
83.0855 C6H11+ 1 83.0855 0.23
85.0646 C5H9O+ 1 85.0648 -1.81
91.0541 C7H7+ 1 91.0542 -1.73
93.0697 C7H9+ 1 93.0699 -1.54
95.049 C6H7O+ 1 95.0491 -1.77
95.0854 C7H11+ 1 95.0855 -1.78
97.0646 C6H9O+ 1 97.0648 -1.68
99.0438 C5H7O2+ 1 99.0441 -2.43
105.0696 C8H9+ 1 105.0699 -2.17
107.049 C7H7O+ 1 107.0491 -1.28
107.0853 C8H11+ 1 107.0855 -1.93
109.0645 C7H9O+ 1 109.0648 -2.52
109.101 C8H13+ 1 109.1012 -1.97
111.0802 C7H11O+ 1 111.0804 -2.2
113.0594 C6H9O2+ 1 113.0597 -2.49
117.0696 C9H9+ 1 117.0699 -2.29
119.0853 C9H11+ 1 119.0855 -1.61
121.0646 C8H9O+ 1 121.0648 -1.9
121.1009 C9H13+ 1 121.1012 -1.9
123.0802 C8H11O+ 1 123.0804 -2.12
125.0959 C8H13O+ 1 125.0961 -1.67
129.0695 C10H9+ 1 129.0699 -2.94
131.0853 C10H11+ 1 131.0855 -1.72
133.0646 C9H9O+ 1 133.0648 -1.74
133.1009 C10H13+ 1 133.1012 -1.81
135.0802 C9H11O+ 1 135.0804 -1.94
135.1166 C10H15+ 1 135.1168 -2.01
137.0958 C9H13O+ 1 137.0961 -2.04
139.0752 C8H11O2+ 1 139.0754 -1.41
143.0853 C11H11+ 1 143.0855 -1.41
145.0646 C10H9O+ 1 145.0648 -1.55
145.1009 C11H13+ 1 145.1012 -1.71
147.0802 C10H11O+ 1 147.0804 -1.95
147.1165 C11H15+ 1 147.1168 -2.11
149.0958 C10H13O+ 1 149.0961 -1.72
149.1323 C11H17+ 1 149.1325 -1.16
151.1115 C10H15O+ 1 151.1117 -1.5
155.0852 C12H11+ 1 155.0855 -1.86
157.0641 C11H9O+ 1 157.0648 -4.42
157.1009 C12H13+ 1 157.1012 -1.56
159.0801 C11H11O+ 1 159.0804 -2.07
159.1165 C12H15+ 1 159.1168 -1.84
161.0958 C11H13O+ 1 161.0961 -1.68
161.1322 C12H17+ 1 161.1325 -2.02
163.1115 C11H15O+ 1 163.1117 -1.76
165.1269 C11H17O+ 1 165.1274 -2.76
167.1063 C10H15O2+ 1 167.1067 -1.95
169.1009 C13H13+ 1 169.1012 -1.77
171.0801 C12H11O+ 1 171.0804 -1.86
171.1166 C13H15+ 1 171.1168 -1.2
173.0958 C12H13O+ 1 173.0961 -1.65
173.1324 C13H17+ 1 173.1325 -0.47
174.1042 C12H14O+ 1 174.1039 1.87
175.1114 C12H15O+ 1 175.1117 -2.14
175.1484 C13H19+ 1 175.1481 1.29
177.127 C12H17O+ 1 177.1274 -2.02
179.1061 C11H15O2+ 1 179.1067 -3.3
181.1011 C14H13+ 1 181.1012 -0.49
183.1165 C14H15+ 1 183.1168 -1.79
185.0959 C13H13O+ 1 185.0961 -0.96
185.1323 C14H17+ 1 185.1325 -1.09
187.1115 C13H15O+ 1 187.1117 -1.09
187.1477 C14H19+ 1 187.1481 -2.12
189.1271 C13H17O+ 1 189.1274 -1.7
191.1064 C12H15O2+ 1 191.1067 -1.38
193.1011 C15H13+ 1 193.1012 -0.17
193.1224 C12H17O2+ 1 193.1223 0.72
195.1168 C15H15+ 1 195.1168 -0.23
197.0958 C14H13O+ 1 197.0961 -1.55
197.132 C15H17+ 1 197.1325 -2.21
199.1114 C14H15O+ 1 199.1117 -1.82
199.1479 C15H19+ 1 199.1481 -0.94
201.127 C14H17O+ 1 201.1274 -1.86
201.1633 C15H21+ 1 201.1638 -2.2
203.1427 C14H19O+ 1 203.143 -1.66
205.1221 C13H17O2+ 1 205.1223 -1.21
207.1164 C16H15+ 1 207.1168 -2.07
207.1376 C13H19O2+ 1 207.138 -1.61
209.1322 C16H17+ 1 209.1325 -1.52
211.1115 C15H15O+ 1 211.1117 -0.93
211.1478 C16H19+ 1 211.1481 -1.55
213.1271 C15H17O+ 1 213.1274 -1.4
213.1635 C16H21+ 1 213.1638 -1.16
215.1428 C15H19O+ 1 215.143 -1.23
215.1787 C16H23+ 1 215.1794 -3.32
217.1222 C14H17O2+ 1 217.1223 -0.52
217.1592 C15H21O+ 1 217.1587 2.18
221.1318 C17H17+ 1 221.1325 -3.11
221.1533 C14H21O2+ 1 221.1536 -1.3
223.1477 C17H19+ 1 223.1481 -1.97
225.127 C16H17O+ 1 225.1274 -1.7
225.1634 C17H21+ 1 225.1638 -1.53
226.1363 C16H18O+ 1 226.1352 4.59
227.1426 C16H19O+ 1 227.143 -1.8
229.1594 C16H21O+ 1 229.1587 3.16
233.1532 C15H21O2+ 1 233.1536 -1.94
239.1428 C17H19O+ 1 239.143 -1.05
239.179 C18H23+ 1 239.1794 -1.92
241.1583 C17H21O+ 1 241.1587 -1.59
243.1739 C17H23O+ 1 243.1743 -1.75
244.1449 C16H20O2+ 1 244.1458 -3.64
245.1532 C16H21O2+ 1 245.1536 -1.75
249.1633 C19H21+ 1 249.1638 -2.01
257.1536 C17H21O2+ 1 257.1536 0.08
257.1894 C18H25O+ 1 257.19 -2.21
259.1689 C17H23O2+ 1 259.1693 -1.56
267.1739 C19H23O+ 1 267.1743 -1.49
285.1845 C19H25O2+ 1 285.1849 -1.59
303.195 C19H27O3+ 1 303.1955 -1.71
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
67.054 19491.1 25
69.0332 11002.7 14
69.0696 26508.3 34
79.054 27049.9 35
81.0697 102651.8 133
83.049 33525.4 43
83.0855 4877.4 6
85.0646 14607.8 18
91.0541 26338.6 34
93.0697 110794 144
95.049 25193.6 32
95.0854 106795.5 138
97.0646 156885.1 203
99.0438 9945.4 12
105.0696 93712.2 121
107.049 7117.6 9
107.0853 141909.5 184
109.0645 49481.9 64
109.101 38891.4 50
111.0802 37838.3 49
113.0594 5016.9 6
117.0696 14904.7 19
119.0853 100791.9 131
121.0646 768578.5 999
121.1009 54845.4 71
123.0802 108844.2 141
125.0959 6712.3 8
129.0695 14064.8 18
131.0853 109939.7 142
133.0646 15089.8 19
133.1009 138705.6 180
135.0802 94409.9 122
135.1166 40764.1 52
137.0958 46710.9 60
139.0752 7353.3 9
143.0853 57559.2 74
145.0646 13934.5 18
145.1009 146747.3 190
147.0802 206021.7 267
147.1165 55576.9 72
149.0958 80255.6 104
149.1323 8402.7 10
151.1115 24385.9 31
155.0852 37184.9 48
157.0641 8401.3 10
157.1009 53256 69
159.0801 47189 61
159.1165 94720 123
161.0958 105316.4 136
161.1322 28915.4 37
163.1115 130654.9 169
165.1269 5722.3 7
167.1063 31717.8 41
169.1009 37663.2 48
171.0801 56405.4 73
171.1166 69403.4 90
173.0958 104710.2 136
173.1324 16698.1 21
174.1042 3206.9 4
175.1114 46699.8 60
175.1484 8628.4 11
177.127 43144.4 56
179.1061 4030.8 5
181.1011 20114.7 26
183.1165 72995.5 94
185.0959 27913.4 36
185.1323 56863.2 73
187.1115 37634.9 48
187.1477 9571.8 12
189.1271 95811.7 124
191.1064 7698.3 10
193.1011 12710 16
193.1224 9701.1 12
195.1168 17581.9 22
197.0958 15847.8 20
197.132 41436.9 53
199.1114 31702.6 41
199.1479 45578 59
201.127 60642.3 78
201.1633 6081.4 7
203.1427 29629.9 38
205.1221 5020.2 6
207.1164 18704.8 24
207.1376 13283.9 17
209.1322 42660.7 55
211.1115 25933.8 33
211.1478 14615.4 18
213.1271 64676.2 84
213.1635 20504.1 26
215.1428 18089.9 23
215.1787 4199.6 5
217.1222 6385.6 8
217.1592 6718.4 8
221.1318 10092.1 13
221.1533 24298.5 31
223.1477 65168.3 84
225.127 27452.1 35
225.1634 51661.2 67
226.1363 4204 5
227.1426 121024.1 157
229.1594 6299.8 8
233.1532 16612 21
239.1428 22756.7 29
239.179 47929.7 62
241.1583 228593.2 297
243.1739 55009 71
244.1449 9610.5 12
245.1532 54318.2 70
249.1633 41280.8 53
257.1536 4913.8 6
257.1894 37061.2 48
259.1689 575990.8 748
267.1739 183385.6 238
285.1845 132832.9 172
303.195 343703.1 446
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