ACCESSION: MSBNK-UFZ-WANA280925AF82PH
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05gl-3900000000-4bccf2eace46031f3a6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.86
69.0332 C4H5O+ 1 69.0335 -3.72
69.0696 C5H9+ 1 69.0699 -4.5
71.0489 C4H7O+ 1 71.0491 -3.95
77.0383 C6H5+ 1 77.0386 -3.28
79.054 C6H7+ 1 79.0542 -2.96
81.0696 C6H9+ 1 81.0699 -3.04
83.0489 C5H7O+ 1 83.0491 -3.03
85.0645 C5H9O+ 1 85.0648 -3.85
91.054 C7H7+ 1 91.0542 -2.5
93.0697 C7H9+ 1 93.0699 -2.38
95.049 C6H7O+ 1 95.0491 -1.85
95.0853 C7H11+ 1 95.0855 -2.66
97.0646 C6H9O+ 1 97.0648 -2.38
103.054 C8H7+ 1 103.0542 -2.22
105.0696 C8H9+ 1 105.0699 -2.55
107.0489 C7H7O+ 1 107.0491 -1.93
107.0852 C8H11+ 1 107.0855 -2.72
109.0645 C7H9O+ 1 109.0648 -2.39
109.1008 C8H13+ 1 109.1012 -3.31
111.0802 C7H11O+ 1 111.0804 -1.93
115.0539 C9H7+ 1 115.0542 -2.66
116.0618 C9H8+ 1 116.0621 -1.91
117.0696 C9H9+ 1 117.0699 -2.28
119.0852 C9H11+ 1 119.0855 -2.51
121.0645 C8H9O+ 1 121.0648 -2.46
121.1009 C9H13+ 1 121.1012 -2.66
123.0801 C8H11O+ 1 123.0804 -2.79
128.0618 C10H8+ 1 128.0621 -1.99
129.0696 C10H9+ 1 129.0699 -2.33
130.0775 C10H10+ 1 130.0777 -1.73
131.0852 C10H11+ 1 131.0855 -2.52
132.0565 C9H8O+ 1 132.057 -3.59
133.0644 C9H9O+ 1 133.0648 -2.87
133.1008 C10H13+ 1 133.1012 -2.59
135.08 C9H11O+ 1 135.0804 -3.05
135.1163 C10H15+ 1 135.1168 -3.67
137.0956 C9H13O+ 1 137.0961 -3.9
141.0695 C11H9+ 1 141.0699 -2.7
142.0774 C11H10+ 1 142.0777 -2.26
143.0852 C11H11+ 1 143.0855 -2.14
145.0645 C10H9O+ 1 145.0648 -1.85
145.1008 C11H13+ 1 145.1012 -2.43
146.0723 C10H10O+ 1 146.0726 -2.04
147.0801 C10H11O+ 1 147.0804 -2.65
147.1166 C11H15+ 1 147.1168 -1.88
148.0879 C10H12O+ 1 148.0883 -2.53
149.0956 C10H13O+ 1 149.0961 -3.44
153.0697 C12H9+ 1 153.0699 -1.36
154.0774 C12H10+ 1 154.0777 -2.25
155.0852 C12H11+ 1 155.0855 -2.24
156.0932 C12H12+ 1 156.0934 -1.16
157.0643 C11H9O+ 1 157.0648 -3.05
157.1008 C12H13+ 1 157.1012 -2.33
158.0723 C11H10O+ 1 158.0726 -1.97
159.08 C11H11O+ 1 159.0804 -2.63
159.1164 C12H15+ 1 159.1168 -2.69
160.088 C11H12O+ 1 160.0883 -1.57
161.0957 C11H13O+ 1 161.0961 -2.32
161.1318 C12H17+ 1 161.1325 -4.17
162.1035 C11H14O+ 1 162.1039 -2.3
163.1114 C11H15O+ 1 163.1117 -2.18
165.0696 C13H9+ 1 165.0699 -1.56
166.0774 C13H10+ 1 166.0777 -2.1
167.0851 C13H11+ 1 167.0855 -2.81
168.0931 C13H12+ 1 168.0934 -1.52
169.1008 C13H13+ 1 169.1012 -2.05
170.1084 C13H14+ 1 170.109 -3.47
171.0799 C12H11O+ 1 171.0804 -3.3
171.1165 C13H15+ 1 171.1168 -2.02
173.0957 C12H13O+ 1 173.0961 -2.29
173.132 C13H17+ 1 173.1325 -2.87
174.1035 C12H14O+ 1 174.1039 -2.54
175.1114 C12H15O+ 1 175.1117 -2.09
177.1273 C12H17O+ 1 177.1274 -0.34
178.077 C14H10+ 1 178.0777 -3.91
179.085 C14H11+ 1 179.0855 -2.95
180.0928 C14H12+ 1 180.0934 -3.27
181.1008 C14H13+ 1 181.1012 -2.32
182.1085 C14H14+ 1 182.109 -2.89
183.1164 C14H15+ 1 183.1168 -2.53
184.0883 C13H12O+ 1 184.0883 0.35
185.096 C13H13O+ 1 185.0961 -0.31
185.1321 C14H17+ 1 185.1325 -1.84
186.1035 C13H14O+ 1 186.1039 -2.26
187.1114 C13H15O+ 1 187.1117 -2
188.1194 C13H16O+ 1 188.1196 -1.09
189.127 C13H17O+ 1 189.1274 -1.81
193.1009 C15H13+ 1 193.1012 -1.33
194.1089 C15H14+ 1 194.109 -0.53
195.1162 C15H15+ 1 195.1168 -3.03
197.0961 C14H13O+ 1 197.0961 -0.08
197.1323 C15H17+ 1 197.1325 -1.13
199.1115 C14H15O+ 1 199.1117 -0.98
199.1479 C15H19+ 1 199.1481 -1.33
201.1269 C14H17O+ 1 201.1274 -2.25
203.1426 C14H19O+ 1 203.143 -2.36
208.1238 C16H16+ 1 208.1247 -3.92
209.1318 C16H17+ 1 209.1325 -3.31
211.1115 C15H15O+ 1 211.1117 -0.99
213.1273 C15H17O+ 1 213.1274 -0.25
223.1483 C17H19+ 1 223.1481 0.95
226.1347 C16H18O+ 1 226.1352 -2.31
227.1425 C16H19O+ 1 227.143 -2.42
229.1217 C15H17O2+ 1 229.1223 -2.82
241.1578 C17H21O+ 1 241.1587 -3.73
243.1375 C16H19O2+ 1 243.138 -1.84
244.1452 C16H20O2+ 1 244.1458 -2.39
245.1535 C16H21O2+ 1 245.1536 -0.38
259.169 C17H23O2+ 1 259.1693 -0.85
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
67.0539 138807.1 164
69.0332 30231.4 35
69.0696 94197.8 111
71.0489 42134.3 49
77.0383 52418.4 62
79.054 241701.5 285
81.0696 288802.3 341
83.0489 140858.2 166
85.0645 17384.9 20
91.054 348065.7 411
93.0697 358893.2 424
95.049 69626.4 82
95.0853 173014.9 204
97.0646 416097.4 492
103.054 30920.4 36
105.0696 462714.3 547
107.0489 48992.7 57
107.0852 237138.2 280
109.0645 109353.7 129
109.1008 21230.7 25
111.0802 22671.3 26
115.0539 34336.2 40
116.0618 17575.9 20
117.0696 145071.8 171
119.0852 265886.8 314
121.0645 844469.4 999
121.1009 50468.1 59
123.0801 138868 164
128.0618 67549.1 79
129.0696 119133.8 140
130.0775 69758.4 82
131.0852 250538.2 296
132.0565 16710.8 19
133.0644 34695.9 41
133.1008 116256.1 137
135.08 52278.5 61
135.1163 15662.2 18
137.0956 13643.7 16
141.0695 45411.4 53
142.0774 83206.6 98
143.0852 161554.1 191
145.0645 32680.7 38
145.1008 179951 212
146.0723 27025.9 31
147.0801 123779.2 146
147.1166 25520.6 30
148.0879 52191.2 61
149.0956 31927.3 37
153.0697 19392 22
154.0774 23272.6 27
155.0852 93481.1 110
156.0932 40426.3 47
157.0643 6778.7 8
157.1008 100210.8 118
158.0723 18318.5 21
159.08 52650.7 62
159.1164 56292.6 66
160.088 8635.1 10
161.0957 111813.9 132
161.1318 9141.1 10
162.1035 36633.7 43
163.1114 88248.2 104
165.0696 23095.1 27
166.0774 11112.7 13
167.0851 28693 33
168.0931 32140.6 38
169.1008 61763.7 73
170.1084 19111.7 22
171.0799 23825.1 28
171.1165 56353.8 66
173.0957 46328.8 54
173.132 15042.9 17
174.1035 161975.7 191
175.1114 20810.4 24
177.1273 12527.3 14
178.077 7852.3 9
179.085 27096.7 32
180.0928 12467.8 14
181.1008 36591.4 43
182.1085 11561.5 13
183.1164 55346.5 65
184.0883 5528.1 6
185.096 17768.2 21
185.1321 33916.8 40
186.1035 13724.9 16
187.1114 34038.4 40
188.1194 32938.7 38
189.127 45796.7 54
193.1009 21596.8 25
194.1089 11857.4 14
195.1162 16846.3 19
197.0961 8380.5 9
197.1323 15670.1 18
199.1115 16694.2 19
199.1479 16529.2 19
201.1269 25277.5 29
203.1426 12171.9 14
208.1238 9295.4 10
209.1318 10820.1 12
211.1115 16486 19
213.1273 8498.2 10
223.1483 7601.6 8
226.1347 20700.7 24
227.1425 77561.2 91
229.1217 152130.4 179
241.1578 13944.5 16
243.1375 9654.9 11
244.1452 82620.7 97
245.1535 10316.1 12
259.169 9032.9 10
//
