ACCESSION: MSBNK-UFZ-WANA2809237762PH
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-05gm-3900000000-41fb38d223e240c4159d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.52
69.0332 C4H5O+ 1 69.0335 -4.27
69.0696 C5H9+ 1 69.0699 -4.28
71.0489 C4H7O+ 1 71.0491 -3.52
77.0384 C6H5+ 1 77.0386 -1.8
79.054 C6H7+ 1 79.0542 -2.87
81.0697 C6H9+ 1 81.0699 -2.76
83.0489 C5H7O+ 1 83.0491 -2.85
85.0646 C5H9O+ 1 85.0648 -2.59
91.054 C7H7+ 1 91.0542 -2.16
93.0697 C7H9+ 1 93.0699 -2.05
95.049 C6H7O+ 1 95.0491 -1.77
95.0853 C7H11+ 1 95.0855 -2.1
97.0646 C6H9O+ 1 97.0648 -2.15
99.0438 C5H7O2+ 1 99.0441 -2.57
103.0541 C8H7+ 1 103.0542 -1.26
105.0696 C8H9+ 1 105.0699 -2.19
107.049 C7H7O+ 1 107.0491 -1.43
107.0853 C8H11+ 1 107.0855 -2.36
109.0645 C7H9O+ 1 109.0648 -2.25
109.101 C8H13+ 1 109.1012 -1.98
111.0802 C7H11O+ 1 111.0804 -1.79
115.0542 C9H7+ 1 115.0542 0.06
116.0618 C9H8+ 1 116.0621 -2.1
117.0696 C9H9+ 1 117.0699 -2.15
119.0853 C9H11+ 1 119.0855 -2
121.0645 C8H9O+ 1 121.0648 -2.14
121.1009 C9H13+ 1 121.1012 -2.03
123.0801 C8H11O+ 1 123.0804 -2.48
128.0618 C10H8+ 1 128.0621 -1.75
129.0696 C10H9+ 1 129.0699 -2.21
130.0776 C10H10+ 1 130.0777 -0.9
131.0852 C10H11+ 1 131.0855 -2.17
132.0567 C9H8O+ 1 132.057 -1.97
133.0646 C9H9O+ 1 133.0648 -1.5
133.1009 C10H13+ 1 133.1012 -2.13
135.0802 C9H11O+ 1 135.0804 -1.92
135.1165 C10H15+ 1 135.1168 -2.09
137.0956 C9H13O+ 1 137.0961 -3.56
141.0697 C11H9+ 1 141.0699 -1.18
142.0775 C11H10+ 1 142.0777 -1.72
143.0852 C11H11+ 1 143.0855 -2.25
145.0645 C10H9O+ 1 145.0648 -2.16
145.1009 C11H13+ 1 145.1012 -2.12
146.0723 C10H10O+ 1 146.0726 -2.04
147.0801 C10H11O+ 1 147.0804 -2.24
147.1164 C11H15+ 1 147.1168 -2.61
148.0878 C10H12O+ 1 148.0883 -3.46
149.0957 C10H13O+ 1 149.0961 -2.31
153.0694 C12H9+ 1 153.0699 -3.05
154.0774 C12H10+ 1 154.0777 -1.75
155.0852 C12H11+ 1 155.0855 -2.24
156.0928 C12H12+ 1 156.0934 -3.51
157.0644 C11H9O+ 1 157.0648 -2.37
157.1009 C12H13+ 1 157.1012 -1.84
158.0723 C11H10O+ 1 158.0726 -1.88
159.0801 C11H11O+ 1 159.0804 -1.87
159.1166 C12H15+ 1 159.1168 -1.63
160.0882 C11H12O+ 1 160.0883 -0.33
161.0958 C11H13O+ 1 161.0961 -1.94
161.1321 C12H17+ 1 161.1325 -2.37
162.1035 C11H14O+ 1 162.1039 -2.3
163.1114 C11H15O+ 1 163.1117 -2
165.0698 C13H9+ 1 165.0699 -0.55
166.0775 C13H10+ 1 166.0777 -1
167.0853 C13H11+ 1 167.0855 -1.44
168.0931 C13H12+ 1 168.0934 -1.61
169.1009 C13H13+ 1 169.1012 -1.51
170.1085 C13H14+ 1 170.109 -3.2
171.0802 C12H11O+ 1 171.0804 -1.25
171.1165 C13H15+ 1 171.1168 -1.84
173.0957 C12H13O+ 1 173.0961 -2.11
173.1321 C13H17+ 1 173.1325 -2.43
174.1035 C12H14O+ 1 174.1039 -2.27
175.1116 C12H15O+ 1 175.1117 -0.87
177.1271 C12H17O+ 1 177.1274 -1.72
178.0778 C14H10+ 1 178.0777 0.8
179.0849 C14H11+ 1 179.0855 -3.55
180.0934 C14H12+ 1 180.0934 0.46
181.101 C14H13+ 1 181.1012 -1.06
182.109 C14H14+ 1 182.109 0.21
183.1164 C14H15+ 1 183.1168 -2.28
184.1246 C14H16+ 1 184.1247 -0.28
185.0958 C13H13O+ 1 185.0961 -1.71
185.1321 C14H17+ 1 185.1325 -2
186.1042 C13H14O+ 1 186.1039 1.43
187.1115 C13H15O+ 1 187.1117 -1.35
187.1482 C14H19+ 1 187.1481 0.31
188.1192 C13H16O+ 1 188.1196 -2.07
189.1269 C13H17O+ 1 189.1274 -2.62
193.1009 C15H13+ 1 193.1012 -1.41
194.109 C15H14+ 1 194.109 -0.14
195.1166 C15H15+ 1 195.1168 -1.23
197.0962 C14H13O+ 1 197.0961 0.39
197.132 C15H17+ 1 197.1325 -2.29
198.103 C14H14O+ 1 198.1039 -4.77
199.1114 C14H15O+ 1 199.1117 -1.9
199.1479 C15H19+ 1 199.1481 -1.33
201.127 C14H17O+ 1 201.1274 -2.02
202.1349 C14H18O+ 1 202.1352 -1.55
203.1428 C14H19O+ 1 203.143 -1
207.1164 C16H15+ 1 207.1168 -1.96
208.1251 C16H16+ 1 208.1247 2.09
209.1323 C16H17+ 1 209.1325 -0.69
211.1117 C15H15O+ 1 211.1117 -0.26
212.1188 C15H16O+ 1 212.1196 -3.49
213.1271 C15H17O+ 1 213.1274 -1.18
213.1633 C16H21+ 1 213.1638 -2.01
217.1579 C15H21O+ 1 217.1587 -3.51
223.1474 C17H19+ 1 223.1481 -3.08
225.127 C16H17O+ 1 225.1274 -1.71
225.1637 C17H21+ 1 225.1638 -0.33
226.1349 C16H18O+ 1 226.1352 -1.56
227.1427 C16H19O+ 1 227.143 -1.42
229.1217 C15H17O2+ 1 229.1223 -2.49
239.1421 C17H19O+ 1 239.143 -3.96
241.1583 C17H21O+ 1 241.1587 -1.52
242.166 C17H22O+ 1 242.1665 -2.14
243.1386 C16H19O2+ 1 243.138 2.56
244.1453 C16H20O2+ 1 244.1458 -1.82
245.1546 C16H21O2+ 1 245.1536 3.98
259.1686 C17H23O2+ 1 259.1693 -2.38
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
67.0539 79717.2 107
69.0332 20876.3 28
69.0696 78259.8 105
71.0489 39656.8 53
77.0384 19992.8 27
79.054 138822.6 187
81.0697 201345.7 272
83.0489 100341 135
85.0646 17487 23
91.054 182339.2 246
93.0697 280143 378
95.049 47889.9 64
95.0853 158429.6 214
97.0646 350527.2 473
99.0438 4690.5 6
103.0541 12279.2 16
105.0696 321460.8 434
107.049 29593.9 40
107.0853 229698.2 310
109.0645 95894.8 129
109.101 20948.1 28
111.0802 27954 37
115.0542 9132.8 12
116.0618 7423 10
117.0696 81586.8 110
119.0853 210175.2 284
121.0645 738980.8 999
121.1009 59553.2 80
123.0801 148096.4 200
128.0618 26102.1 35
129.0696 65768.4 88
130.0776 27736.4 37
131.0852 207709.2 280
132.0567 4772.3 6
133.0646 18381.5 24
133.1009 119464.3 161
135.0802 57500 77
135.1165 18749.6 25
137.0956 20693.6 27
141.0697 25471.5 34
142.0775 39844.3 53
143.0852 134795.5 182
145.0645 25056 33
145.1009 181051.4 244
146.0723 13754.5 18
147.0801 124072.8 167
147.1164 34084.7 46
148.0878 22981.1 31
149.0957 43240.7 58
153.0694 7292.9 9
154.0774 11175.8 15
155.0852 70914.9 95
156.0928 27912.8 37
157.0644 5760.3 7
157.1009 105988.8 143
158.0723 11390.2 15
159.0801 40739.4 55
159.1166 74268.1 100
160.0882 7997.5 10
161.0958 99814.3 134
161.1321 16870.9 22
162.1035 35773 48
163.1114 111302.7 150
165.0698 8567.3 11
166.0775 6590.8 8
167.0853 19303.4 26
168.0931 23324.4 31
169.1009 49734.7 67
170.1085 13286.8 17
171.0802 27110.2 36
171.1165 64965.4 87
173.0957 51075.9 69
173.1321 15726.6 21
174.1035 102061.2 137
175.1116 28710.4 38
177.1271 15637.8 21
178.0778 4900.7 6
179.0849 16277.3 22
180.0934 7522.4 10
181.101 36693.1 49
182.109 16174.9 21
183.1164 72571.5 98
184.1246 7334.7 9
185.0958 20821.8 28
185.1321 37797.2 51
186.1042 6363.6 8
187.1115 23078.3 31
187.1482 8656.3 11
188.1192 25567.3 34
189.1269 81660.8 110
193.1009 19436.2 26
194.109 11724 15
195.1166 22981 31
197.0962 6831.8 9
197.132 35147.5 47
198.103 4750.5 6
199.1114 21305.2 28
199.1479 35865.9 48
201.127 35739.4 48
202.1349 7753.2 10
203.1428 18441.4 24
207.1164 6232.2 8
208.1251 9579.9 12
209.1323 12679.3 17
211.1117 10902.8 14
212.1188 6030.5 8
213.1271 14401.9 19
213.1633 8552.3 11
217.1579 4812.9 6
223.1474 16109.4 21
225.127 5203.7 7
225.1637 5900.7 7
226.1349 20866.2 28
227.1427 50003.1 67
229.1217 74429.4 100
239.1421 4675.8 6
241.1583 33434.2 45
242.166 11424 15
243.1386 5100 6
244.1453 99681 134
245.1546 8199.4 11
259.1686 44064.4 59
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