ACCESSION: MSBNK-UFZ-WANA280911C9CFPH
RECORD_TITLE: 11-Ketotestosterone; 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$NAME: 11-Ketotestosterone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0udi-1965000000-1efd8309d6bc614d10b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.95
69.0333 C4H5O+ 1 69.0335 -2.17
69.0696 C5H9+ 1 69.0699 -4.5
79.0541 C6H7+ 1 79.0542 -2.05
81.0697 C6H9+ 1 81.0699 -1.87
83.049 C5H7O+ 1 83.0491 -2.06
85.0647 C5H9O+ 1 85.0648 -0.73
91.0541 C7H7+ 1 91.0542 -1.06
93.0697 C7H9+ 1 93.0699 -1.38
95.049 C6H7O+ 1 95.0491 -1.21
95.0854 C7H11+ 1 95.0855 -1.78
97.0646 C6H9O+ 1 97.0648 -1.61
99.044 C5H7O2+ 1 99.0441 -0.35
105.0697 C8H9+ 1 105.0699 -1.3
107.0853 C8H11+ 1 107.0855 -1.85
109.0646 C7H9O+ 1 109.0648 -1.4
109.101 C8H13+ 1 109.1012 -1.69
111.0804 C7H11O+ 1 111.0804 -0.75
119.0854 C9H11+ 1 119.0855 -0.84
121.0646 C8H9O+ 1 121.0648 -1.64
123.0802 C8H11O+ 1 123.0804 -1.75
125.096 C8H13O+ 1 125.0961 -0.88
131.0853 C10H11+ 1 131.0855 -1.6
133.0646 C9H9O+ 1 133.0648 -1.63
133.101 C10H13+ 1 133.1012 -1.35
135.0802 C9H11O+ 1 135.0804 -1.72
135.1166 C10H15+ 1 135.1168 -1.56
137.0959 C9H13O+ 1 137.0961 -1.15
139.0749 C8H11O2+ 1 139.0754 -3.06
143.0853 C11H11+ 1 143.0855 -1.52
145.0646 C10H9O+ 1 145.0648 -1.13
145.1009 C11H13+ 1 145.1012 -1.61
147.0802 C10H11O+ 1 147.0804 -1.63
147.1165 C11H15+ 1 147.1168 -2
149.0958 C10H13O+ 1 149.0961 -1.92
149.1322 C11H17+ 1 149.1325 -1.78
151.1114 C10H15O+ 1 151.1117 -2.01
155.0855 C12H11+ 1 155.0855 -0.39
157.0646 C11H9O+ 1 157.0648 -1.31
157.1009 C12H13+ 1 157.1012 -1.46
159.0802 C11H11O+ 1 159.0804 -1.69
159.1165 C12H15+ 1 159.1168 -1.84
161.0959 C11H13O+ 1 161.0961 -1.21
161.1324 C12H17+ 1 161.1325 -0.6
163.075 C10H11O2+ 1 163.0754 -2.27
163.1115 C11H15O+ 1 163.1117 -1.58
165.1271 C11H17O+ 1 165.1274 -1.84
167.1064 C10H15O2+ 1 167.1067 -1.31
169.1012 C13H13+ 1 169.1012 -0.14
171.0801 C12H11O+ 1 171.0804 -1.77
171.1166 C13H15+ 1 171.1168 -1.2
173.0959 C12H13O+ 1 173.0961 -1.39
173.1325 C13H17+ 1 173.1325 -0.03
175.1114 C12H15O+ 1 175.1117 -1.71
175.1486 C13H19+ 1 175.1481 2.69
177.127 C12H17O+ 1 177.1274 -1.93
181.1008 C14H13+ 1 181.1012 -2
183.1165 C14H15+ 1 183.1168 -1.54
185.0959 C13H13O+ 1 185.0961 -0.88
185.1321 C14H17+ 1 185.1325 -1.83
187.1115 C13H15O+ 1 187.1117 -1.34
187.1474 C14H19+ 1 187.1481 -3.67
189.0901 C12H13O2+ 1 189.091 -4.56
189.1272 C13H17O+ 1 189.1274 -1.14
191.1064 C12H15O2+ 1 191.1067 -1.38
193.1009 C15H13+ 1 193.1012 -1.2
193.1218 C12H17O2+ 1 193.1223 -2.84
195.1164 C15H15+ 1 195.1168 -2.18
197.0958 C14H13O+ 1 197.0961 -1.4
197.1323 C15H17+ 1 197.1325 -0.9
199.1113 C14H15O+ 1 199.1117 -2.2
199.1479 C15H19+ 1 199.1481 -1.33
201.127 C14H17O+ 1 201.1274 -2.01
201.1638 C15H21+ 1 201.1638 0.07
203.1427 C14H19O+ 1 203.143 -1.89
205.1225 C13H17O2+ 1 205.1223 1.1
207.1167 C16H15+ 1 207.1168 -0.67
207.1377 C13H19O2+ 1 207.138 -1.02
209.1322 C16H17+ 1 209.1325 -1.44
211.1115 C15H15O+ 1 211.1117 -1.37
211.1472 C16H19+ 1 211.1481 -4.22
213.1271 C15H17O+ 1 213.1274 -1.55
213.1639 C16H21+ 1 213.1638 0.63
215.1428 C15H19O+ 1 215.143 -1.3
217.158 C15H21O+ 1 217.1587 -3.09
221.1535 C14H21O2+ 1 221.1536 -0.34
223.1477 C17H19+ 1 223.1481 -1.91
225.1273 C16H17O+ 1 225.1274 -0.28
225.1634 C17H21+ 1 225.1638 -1.8
227.1427 C16H19O+ 1 227.143 -1.67
229.1586 C16H21O+ 1 229.1587 -0.24
233.1534 C15H21O2+ 1 233.1536 -0.69
239.1427 C17H19O+ 1 239.143 -1.43
239.1791 C18H23+ 1 239.1794 -1.47
241.1584 C17H21O+ 1 241.1587 -1.4
243.174 C17H23O+ 1 243.1743 -1.5
245.1532 C16H21O2+ 1 245.1536 -1.5
247.1322 C15H19O3+ 1 247.1329 -2.73
249.1634 C19H21+ 1 249.1638 -1.58
257.1897 C18H25O+ 1 257.19 -1.26
259.1689 C17H23O2+ 1 259.1693 -1.44
261.1849 C17H25O2+ 1 261.1849 -0.13
267.174 C19H23O+ 1 267.1743 -1.38
285.1844 C19H25O2+ 1 285.1849 -1.7
303.195 C19H27O3+ 1 303.1955 -1.71
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
67.054 2456.5 5
69.0333 1873.7 4
69.0696 1739.8 3
79.0541 3498.1 7
81.0697 15774.6 35
83.049 6437 14
85.0647 2904.6 6
91.0541 2258 5
93.0697 17787.8 39
95.049 3257.4 7
95.0854 19301.2 42
97.0646 27399.6 61
99.044 1776 3
105.0697 11478 25
107.0853 26398.5 58
109.0646 6724.1 14
109.101 7009.9 15
111.0804 5685.8 12
119.0854 14210.6 31
121.0646 182232.5 405
123.0802 18474.6 41
125.096 2068.3 4
131.0853 22243.6 49
133.0646 3719.1 8
133.101 34598 77
135.0802 20684.6 46
135.1166 7420.3 16
137.0959 11898.4 26
139.0749 1189.2 2
143.0853 8027.6 17
145.0646 2515.2 5
145.1009 23871.1 53
147.0802 52627.2 117
147.1165 10365.4 23
149.0958 14524.4 32
149.1322 2218.7 4
151.1114 8093.1 18
155.0855 6202.7 13
157.0646 2776.6 6
157.1009 8704.2 19
159.0802 13479.5 30
159.1165 20201.1 45
161.0959 17542.3 39
161.1324 4396.8 9
163.075 1148.5 2
163.1115 20798.9 46
165.1271 1738.6 3
167.1064 9797.7 21
169.1012 4574.9 10
171.0801 17160.3 38
171.1166 15275.8 34
173.0959 28449.8 63
173.1325 1716.6 3
175.1114 8891.4 19
175.1486 1397.7 3
177.127 9486.8 21
181.1008 2552.2 5
183.1165 10403.6 23
185.0959 6072.8 13
185.1321 8721 19
187.1115 8822.5 19
187.1474 1425.8 3
189.0901 1233.1 2
189.1272 13967.7 31
191.1064 3428 7
193.1009 1817.8 4
193.1218 3402 7
195.1164 2961.9 6
197.0958 5147.7 11
197.1323 6014 13
199.1113 5973 13
199.1479 5170.6 11
201.127 11293.9 25
201.1638 1212.1 2
203.1427 5975.9 13
205.1225 1378.1 3
207.1167 2296.6 5
207.1377 3917.7 8
209.1322 9379.4 20
211.1115 8529 19
211.1472 2616.5 5
213.1271 17886.4 39
213.1639 3025.2 6
215.1428 4869.5 10
217.158 1212.7 2
221.1535 6232.8 13
223.1477 14009.7 31
225.1273 6711.6 14
225.1634 17795.4 39
227.1427 37019.5 82
229.1586 2070.9 4
233.1534 4332.5 9
239.1427 8818.7 19
239.1791 14800.3 32
241.1584 51035 113
243.174 24421.2 54
245.1532 15164.6 33
247.1322 1197.1 2
249.1634 15619.5 34
257.1897 15691.4 34
259.1689 129687.9 288
261.1849 1537.1 3
267.174 97010.8 216
285.1844 64934 144
303.195 448430.9 999
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