ACCESSION: MSBNK-UFZ-WANA2809155BE0PH
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-05fs-2920000000-02271fc9dbe38ab9b063
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.86
69.0333 C4H5O+ 1 69.0335 -2.17
69.0696 C5H9+ 1 69.0699 -3.72
79.0541 C6H7+ 1 79.0542 -2.15
81.0697 C6H9+ 1 81.0699 -2.53
83.049 C5H7O+ 1 83.0491 -2.24
83.0854 C6H11+ 1 83.0855 -1.7
85.0646 C5H9O+ 1 85.0648 -1.99
91.054 C7H7+ 1 91.0542 -1.98
93.0697 C7H9+ 1 93.0699 -1.79
95.049 C6H7O+ 1 95.0491 -1.29
95.0854 C7H11+ 1 95.0855 -1.62
97.0646 C6H9O+ 1 97.0648 -1.68
99.0438 C5H7O2+ 1 99.0441 -3.05
105.0697 C8H9+ 1 105.0699 -2.1
107.049 C7H7O+ 1 107.0491 -1.06
107.0853 C8H11+ 1 107.0855 -2.07
109.0645 C7H9O+ 1 109.0648 -2.24
109.101 C8H13+ 1 109.1012 -1.97
111.0803 C7H11O+ 1 111.0804 -1.65
113.0599 C6H9O2+ 1 113.0597 1.42
117.0696 C9H9+ 1 117.0699 -2.42
119.0853 C9H11+ 1 119.0855 -1.55
121.0646 C8H9O+ 1 121.0648 -1.9
121.1009 C9H13+ 1 121.1012 -2.03
123.0801 C8H11O+ 1 123.0804 -2.43
129.0697 C10H9+ 1 129.0699 -1.52
131.0852 C10H11+ 1 131.0855 -2.19
133.0645 C9H9O+ 1 133.0648 -2.43
133.1009 C10H13+ 1 133.1012 -1.81
135.0802 C9H11O+ 1 135.0804 -1.94
135.1165 C10H15+ 1 135.1168 -2.23
137.0958 C9H13O+ 1 137.0961 -1.93
139.075 C8H11O2+ 1 139.0754 -2.51
141.0696 C11H9+ 1 141.0699 -1.97
143.0852 C11H11+ 1 143.0855 -2.05
145.0647 C10H9O+ 1 145.0648 -0.92
145.1009 C11H13+ 1 145.1012 -1.82
147.0802 C10H11O+ 1 147.0804 -1.95
147.1165 C11H15+ 1 147.1168 -2.11
149.0958 C10H13O+ 1 149.0961 -1.72
149.1319 C11H17+ 1 149.1325 -4.13
151.1115 C10H15O+ 1 151.1117 -1.3
155.0853 C12H11+ 1 155.0855 -1.37
157.101 C12H13+ 1 157.1012 -1.37
159.0801 C11H11O+ 1 159.0804 -1.98
159.1165 C12H15+ 1 159.1168 -1.75
161.0958 C11H13O+ 1 161.0961 -1.59
161.1322 C12H17+ 1 161.1325 -2.02
163.1114 C11H15O+ 1 163.1117 -1.95
167.085 C13H11+ 1 167.0855 -2.89
167.1063 C10H15O2+ 1 167.1067 -1.95
169.1008 C13H13+ 1 169.1012 -2.04
171.08 C12H11O+ 1 171.0804 -2.31
171.1165 C13H15+ 1 171.1168 -1.65
173.0958 C12H13O+ 1 173.0961 -1.57
173.1322 C13H17+ 1 173.1325 -1.79
174.1033 C12H14O+ 1 174.1039 -3.48
175.1114 C12H15O+ 1 175.1117 -1.8
175.1478 C13H19+ 1 175.1481 -2.02
177.1269 C12H17O+ 1 177.1274 -2.54
179.0856 C14H11+ 1 179.0855 0.43
179.1063 C11H15O2+ 1 179.1067 -1.93
181.1009 C14H13+ 1 181.1012 -1.41
183.1165 C14H15+ 1 183.1168 -1.79
185.0959 C13H13O+ 1 185.0961 -1.13
185.1322 C14H17+ 1 185.1325 -1.67
187.1114 C13H15O+ 1 187.1117 -1.75
187.1481 C14H19+ 1 187.1481 -0.32
189.1271 C13H17O+ 1 189.1274 -1.62
193.1011 C15H13+ 1 193.1012 -0.65
193.122 C12H17O2+ 1 193.1223 -1.81
195.1166 C15H15+ 1 195.1168 -1.24
197.0962 C14H13O+ 1 197.0961 0.62
197.1322 C15H17+ 1 197.1325 -1.6
199.1114 C14H15O+ 1 199.1117 -1.82
199.1478 C15H19+ 1 199.1481 -1.71
201.1271 C14H17O+ 1 201.1274 -1.33
201.1633 C15H21+ 1 201.1638 -2.2
203.1428 C14H19O+ 1 203.143 -1.36
207.1166 C16H15+ 1 207.1168 -0.97
209.1321 C16H17+ 1 209.1325 -1.74
211.1113 C15H15O+ 1 211.1117 -2.02
211.148 C16H19+ 1 211.1481 -0.47
213.127 C15H17O+ 1 213.1274 -1.76
213.1632 C16H21+ 1 213.1638 -2.66
215.1429 C15H19O+ 1 215.143 -0.73
217.1219 C14H17O2+ 1 217.1223 -2.07
217.1585 C15H21O+ 1 217.1587 -1.05
221.1314 C17H17+ 1 221.1325 -4.84
221.1535 C14H21O2+ 1 221.1536 -0.4
223.1479 C17H19+ 1 223.1481 -1.02
225.1269 C16H17O+ 1 225.1274 -2.17
225.1635 C17H21+ 1 225.1638 -1.06
226.1355 C16H18O+ 1 226.1352 1.15
227.1427 C16H19O+ 1 227.143 -1.33
229.1227 C15H17O2+ 1 229.1223 1.8
233.1531 C15H21O2+ 1 233.1536 -2.33
234.1398 C18H18+ 1 234.1403 -1.94
239.1429 C17H19O+ 1 239.143 -0.54
239.1791 C18H23+ 1 239.1794 -1.41
241.1583 C17H21O+ 1 241.1587 -1.66
243.1743 C17H23O+ 1 243.1743 -0.24
244.1454 C16H20O2+ 1 244.1458 -1.39
245.1534 C16H21O2+ 1 245.1536 -0.75
249.1633 C19H21+ 1 249.1638 -2.07
252.1509 C18H20O+ 1 252.1509 0.25
257.1898 C18H25O+ 1 257.19 -0.91
259.1689 C17H23O2+ 1 259.1693 -1.56
267.1741 C19H23O+ 1 267.1743 -1.04
285.1845 C19H25O2+ 1 285.1849 -1.38
303.1952 C19H27O3+ 1 303.1955 -1.01
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
67.0539 37978.7 35
69.0333 10151.6 9
69.0696 66733.2 63
79.0541 70891.7 66
81.0697 190644 180
83.049 68182.5 64
83.0854 6192 5
85.0646 23992.7 22
91.054 65139.9 61
93.0697 222408 210
95.049 46671.2 44
95.0854 186495.7 176
97.0646 328150.4 310
99.0438 9497.9 8
105.0697 197949.5 187
107.049 21235.1 20
107.0853 243394.1 229
109.0645 87565.4 82
109.101 46487.1 43
111.0803 53659.2 50
113.0599 5758.1 5
117.0696 36495.2 34
119.0853 182090.6 172
121.0646 1057342.8 999
121.1009 95884.4 90
123.0801 192891.1 182
129.0697 30385.6 28
131.0852 195551.7 184
133.0645 23972.2 22
133.1009 198673.9 187
135.0802 124698.8 117
135.1165 57075.7 53
137.0958 61183.9 57
139.075 10703.3 10
141.0696 9524.2 8
143.0852 122301.9 115
145.0647 21109.9 19
145.1009 252927.6 238
147.0802 235827.8 222
147.1165 78926.8 74
149.0958 103267.5 97
149.1319 7339.9 6
151.1115 16309.9 15
155.0853 66955.2 63
157.101 113542.7 107
159.0801 77233.2 72
159.1165 136763.2 129
161.0958 132826.8 125
161.1322 41147.4 38
163.1114 208773.6 197
167.085 10388.4 9
167.1063 18033.7 17
169.1008 65264.3 61
171.08 60769.4 57
171.1165 123795.9 116
173.0958 113780.4 107
173.1322 34431.2 32
174.1033 11852.7 11
175.1114 62930.4 59
175.1478 9690.1 9
177.1269 51788.9 48
179.0856 7834.7 7
179.1063 10543.4 9
181.1009 40803.3 38
183.1165 122645 115
185.0959 39242.3 37
185.1322 82655 78
187.1114 40609.8 38
187.1481 11122 10
189.1271 170676.8 161
193.1011 18306.3 17
193.122 5949.4 5
195.1166 28138.4 26
197.0962 15195.9 14
197.1322 85171.7 80
199.1114 45152 42
199.1478 86358 81
201.1271 96792.9 91
201.1633 10107.1 9
203.1428 45046.7 42
207.1166 18510.4 17
209.1321 50390.5 47
211.1113 26121.4 24
211.148 22361.1 21
213.127 56444.9 53
213.1632 33256.8 31
215.1429 16023 15
217.1219 7095.1 6
217.1585 12356.7 11
221.1314 10629.2 10
221.1535 17344.8 16
223.1479 87758.5 82
225.1269 26143.4 24
225.1635 49788.7 47
226.1355 11199.9 10
227.1427 91298.7 86
229.1227 6112.2 5
233.1531 14141.6 13
234.1398 6432 6
239.1429 20741 19
239.1791 36696.3 34
241.1583 254946.5 240
243.1743 32007.8 30
244.1454 57994.5 54
245.1534 37173.7 35
249.1633 24179.1 22
252.1509 7979.6 7
257.1898 19417.6 18
259.1689 571985.2 540
267.1741 64864.7 61
285.1845 58517 55
303.1952 58586.6 55
//
