ACCESSION: MSBNK-UFZ-WANA2809213166PH
RECORD_TITLE: 11-Ketotestosterone; 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$NAME: 11-Ketotestosterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.901 min
MS$FOCUSED_ION: BASE_PEAK 303.1955
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4181037.75
MS$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$SPLASH: splash10-05fs-2910000000-77831655bf9d6d35bfdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.52
69.0332 C4H5O+ 1 69.0335 -4.16
69.0696 C5H9+ 1 69.0699 -4.39
71.0488 C4H7O+ 1 71.0491 -4.16
77.0384 C6H5+ 1 77.0386 -1.8
79.054 C6H7+ 1 79.0542 -2.67
81.0697 C6H9+ 1 81.0699 -2.76
83.0489 C5H7O+ 1 83.0491 -2.66
85.0646 C5H9O+ 1 85.0648 -1.87
91.054 C7H7+ 1 91.0542 -2.41
93.0697 C7H9+ 1 93.0699 -2.05
95.0489 C6H7O+ 1 95.0491 -2.01
95.0853 C7H11+ 1 95.0855 -2.18
97.0646 C6H9O+ 1 97.0648 -2.23
99.0439 C5H7O2+ 1 99.0441 -1.73
105.0697 C8H9+ 1 105.0699 -2.11
107.0489 C7H7O+ 1 107.0491 -2
107.0853 C8H11+ 1 107.0855 -2.29
109.0645 C7H9O+ 1 109.0648 -2.25
109.1009 C8H13+ 1 109.1012 -2.4
111.0802 C7H11O+ 1 111.0804 -2.06
115.0542 C9H7+ 1 115.0542 -0.47
117.0696 C9H9+ 1 117.0699 -1.96
119.0853 C9H11+ 1 119.0855 -2
121.0645 C8H9O+ 1 121.0648 -2.21
121.1009 C9H13+ 1 121.1012 -2.28
123.0801 C8H11O+ 1 123.0804 -2.61
125.096 C8H13O+ 1 125.0961 -1.04
128.0619 C10H8+ 1 128.0621 -0.8
129.0695 C10H9+ 1 129.0699 -2.57
130.0775 C10H10+ 1 130.0777 -1.73
131.0852 C10H11+ 1 131.0855 -2.29
133.0644 C9H9O+ 1 133.0648 -2.87
133.1009 C10H13+ 1 133.1012 -2.13
135.0801 C9H11O+ 1 135.0804 -2.48
135.1165 C10H15+ 1 135.1168 -2.55
137.0958 C9H13O+ 1 137.0961 -1.89
141.0696 C11H9+ 1 141.0699 -2.05
142.0774 C11H10+ 1 142.0777 -2.15
143.0852 C11H11+ 1 143.0855 -2.14
145.0644 C10H9O+ 1 145.0648 -2.48
145.1009 C11H13+ 1 145.1012 -2.22
146.072 C10H10O+ 1 146.0726 -4.24
147.0801 C10H11O+ 1 147.0804 -2.55
147.1165 C11H15+ 1 147.1168 -2.3
149.0957 C10H13O+ 1 149.0961 -2.31
151.111 C10H15O+ 1 151.1117 -4.62
154.0781 C12H10+ 1 154.0777 2.6
155.0852 C12H11+ 1 155.0855 -2.05
156.0926 C12H12+ 1 156.0934 -4.68
157.0642 C11H9O+ 1 157.0648 -3.83
157.1009 C12H13+ 1 157.1012 -2.03
158.0721 C11H10O+ 1 158.0726 -3.52
159.0801 C11H11O+ 1 159.0804 -2.25
159.1165 C12H15+ 1 159.1168 -2.3
160.0876 C11H12O+ 1 160.0883 -4.05
161.0958 C11H13O+ 1 161.0961 -2.03
161.1322 C12H17+ 1 161.1325 -1.61
162.1034 C11H14O+ 1 162.1039 -3.33
163.1114 C11H15O+ 1 163.1117 -2.18
165.0697 C13H9+ 1 165.0699 -1.01
167.0856 C13H11+ 1 167.0855 0.66
168.0931 C13H12+ 1 168.0934 -1.34
169.1008 C13H13+ 1 169.1012 -1.96
170.1083 C13H14+ 1 170.109 -3.92
171.0801 C12H11O+ 1 171.0804 -1.97
171.1165 C13H15+ 1 171.1168 -2.02
173.0957 C12H13O+ 1 173.0961 -2.11
173.132 C13H17+ 1 173.1325 -2.78
174.1036 C12H14O+ 1 174.1039 -2.01
175.1113 C12H15O+ 1 175.1117 -2.61
177.1271 C12H17O+ 1 177.1274 -1.37
179.0853 C14H11+ 1 179.0855 -1.42
180.0932 C14H12+ 1 180.0934 -0.73
181.1009 C14H13+ 1 181.1012 -1.65
182.1089 C14H14+ 1 182.109 -0.29
183.1164 C14H15+ 1 183.1168 -2.37
184.0887 C13H12O+ 1 184.0883 2.26
184.1244 C14H16+ 1 184.1247 -1.35
185.0957 C13H13O+ 1 185.0961 -2.37
185.1322 C14H17+ 1 185.1325 -1.42
186.1035 C13H14O+ 1 186.1039 -2.43
187.1114 C13H15O+ 1 187.1117 -2.09
187.1477 C14H19+ 1 187.1481 -2.54
188.1194 C13H16O+ 1 188.1196 -0.85
189.127 C13H17O+ 1 189.1274 -1.81
193.1008 C15H13+ 1 193.1012 -1.73
194.109 C15H14+ 1 194.109 -0.22
195.1166 C15H15+ 1 195.1168 -1.23
197.096 C14H13O+ 1 197.0961 -0.23
197.1322 C15H17+ 1 197.1325 -1.51
198.104 C14H14O+ 1 198.1039 0.32
199.1113 C14H15O+ 1 199.1117 -2.06
199.1477 C15H19+ 1 199.1481 -2.33
201.1269 C14H17O+ 1 201.1274 -2.25
201.1631 C15H21+ 1 201.1638 -3.12
202.1359 C14H18O+ 1 202.1352 3.13
203.1426 C14H19O+ 1 203.143 -2.21
207.1167 C16H15+ 1 207.1168 -0.56
208.1245 C16H16+ 1 208.1247 -0.92
209.1325 C16H17+ 1 209.1325 0.19
211.1115 C15H15O+ 1 211.1117 -1.2
211.1481 C16H19+ 1 211.1481 -0.02
212.1194 C15H16O+ 1 212.1196 -0.76
213.127 C15H17O+ 1 213.1274 -2.04
213.1636 C16H21+ 1 213.1638 -0.65
215.1422 C15H19O+ 1 215.143 -3.7
217.1589 C15H21O+ 1 217.1587 1.12
221.1539 C14H21O2+ 1 221.1536 1.24
223.1477 C17H19+ 1 223.1481 -1.78
225.1266 C16H17O+ 1 225.1274 -3.41
225.1634 C17H21+ 1 225.1638 -1.55
226.1354 C16H18O+ 1 226.1352 0.59
227.1429 C16H19O+ 1 227.143 -0.48
229.1219 C15H17O2+ 1 229.1223 -1.62
234.1398 C18H18+ 1 234.1403 -2.22
239.1436 C17H19O+ 1 239.143 2.16
239.1796 C18H23+ 1 239.1794 0.66
241.1582 C17H21O+ 1 241.1587 -2.15
242.1671 C17H22O+ 1 242.1665 2.34
243.1746 C17H23O+ 1 243.1743 0.89
244.1453 C16H20O2+ 1 244.1458 -2.14
245.1547 C16H21O2+ 1 245.1536 4.54
249.1639 C19H21+ 1 249.1638 0.6
259.1687 C17H23O2+ 1 259.1693 -2.03
267.1734 C19H23O+ 1 267.1743 -3.69
285.1843 C19H25O2+ 1 285.1849 -2.18
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
67.0539 21349.7 66
69.0332 8312.5 25
69.0696 24661 77
71.0488 12815.3 40
77.0384 3455.6 10
79.054 35466.7 110
81.0697 73317.1 229
83.0489 29548.5 92
85.0646 6807.4 21
91.054 41850.8 130
93.0697 93711.2 292
95.0489 16770.2 52
95.0853 68133.6 212
97.0646 117513.6 367
99.0439 2949.2 9
105.0697 92602.1 289
107.0489 11678 36
107.0853 85277.3 266
109.0645 37443.2 116
109.1009 11921.1 37
111.0802 13198.2 41
115.0542 2267.4 7
117.0696 21471.4 67
119.0853 78019.7 243
121.0645 319739.6 999
121.1009 30331.5 94
123.0801 63696.9 199
125.096 1327.2 4
128.0619 4311.7 13
129.0695 16378.9 51
130.0775 4954.8 15
131.0852 75425.2 235
133.0644 8287.3 25
133.1009 57376 179
135.0801 33510 104
135.1165 13291.4 41
137.0958 12167.9 38
141.0696 4596.1 14
142.0774 6071.8 18
143.0852 50077.8 156
145.0644 8468.2 26
145.1009 85818.4 268
146.072 2081.7 6
147.0801 58909.1 184
147.1165 20703 64
149.0957 27445.8 85
151.111 3548.9 11
154.0781 1316.7 4
155.0852 23975.5 74
156.0926 6361.5 19
157.0642 2907.9 9
157.1009 38298.4 119
158.0721 3124.1 9
159.0801 17275.9 53
159.1165 37767.5 118
160.0876 1183.6 3
161.0958 46082 143
161.1322 12031.9 37
162.1034 12681.4 39
163.1114 58333.5 182
165.0697 2230.9 6
167.0856 4642.4 14
168.0931 4950 15
169.1008 22475.6 70
170.1083 3798.4 11
171.0801 14121.2 44
171.1165 37519.4 117
173.0957 25205.3 78
173.132 9940.6 31
174.1036 20163.2 62
175.1113 14022.2 43
177.1271 12489.3 39
179.0853 4120.9 12
180.0932 2039.7 6
181.1009 12862.6 40
182.1089 4863.2 15
183.1164 34581.2 108
184.0887 1454.1 4
184.1244 3732 11
185.0957 11505.5 35
185.1322 20347.4 63
186.1035 2446.8 7
187.1114 10926.7 34
187.1477 4054 12
188.1194 7451.8 23
189.127 46319 144
193.1008 6153.6 19
194.109 4014.6 12
195.1166 9568.3 29
197.096 3044 9
197.1322 19515.2 60
198.104 1618.8 5
199.1113 11996.7 37
199.1477 24212.4 75
201.1269 24793.6 77
201.1631 2021.5 6
202.1359 1578.6 4
203.1426 9773.8 30
207.1167 4859.3 15
208.1245 3371.8 10
209.1325 7100 22
211.1115 4388.1 13
211.1481 4308.7 13
212.1194 2354.6 7
213.127 8495.1 26
213.1636 6972.5 21
215.1422 3007.3 9
217.1589 3476.8 10
221.1539 1778.8 5
223.1477 13892.9 43
225.1266 2916.7 9
225.1634 5465 17
226.1354 6487.3 20
227.1429 15836.4 49
229.1219 7648.5 23
234.1398 1637.3 5
239.1436 1854.5 5
239.1796 3868.6 12
241.1582 39102 122
242.1671 6886.6 21
243.1746 2218.5 6
244.1453 37427 116
245.1547 5866.5 18
249.1639 1385.5 4
259.1687 69851.8 218
267.1734 3542.5 11
285.1843 2824.4 8
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