ACCESSION: MSBNK-UFZ-WANA280905070APH
RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 116.9859
MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2999005.5
MS$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$SPLASH: splash10-0udi-0129000000-06ac160786dc1d414dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0696 C6H9+ 1 81.0699 -3.53
93.0696 C7H9+ 1 93.0699 -3.1
95.0853 C7H11+ 1 95.0855 -1.88
97.0645 C6H9O+ 1 97.0648 -3.14
105.0698 C8H9+ 1 105.0699 -1.03
107.0852 C8H11+ 1 107.0855 -2.78
109.0644 C7H9O+ 1 109.0648 -3.77
119.0853 C9H11+ 1 119.0855 -2.1
121.0645 C8H9O+ 1 121.0648 -2.3
123.0802 C8H11O+ 1 123.0804 -1.94
131.0852 C10H11+ 1 131.0855 -2.42
133.1008 C10H13+ 1 133.1012 -2.96
135.0801 C9H11O+ 1 135.0804 -2.52
137.0957 C9H13O+ 1 137.0961 -2.5
145.101 C11H13+ 1 145.1012 -1.49
147.0801 C10H11O+ 1 147.0804 -2.27
147.1164 C11H15+ 1 147.1168 -3.05
151.1115 C10H15O+ 1 151.1117 -1.35
157.1007 C12H13+ 1 157.1012 -3.23
159.0802 C11H11O+ 1 159.0804 -1.51
159.1165 C12H15+ 1 159.1168 -2.14
161.0957 C11H13O+ 1 161.0961 -2.34
163.1111 C11H15O+ 1 163.1117 -3.81
167.1066 C10H15O2+ 1 167.1067 -0.35
169.1004 C13H13+ 1 169.1012 -4.85
171.0801 C12H11O+ 1 171.0804 -1.78
171.1165 C13H15+ 1 171.1168 -2
173.0955 C12H13O+ 1 173.0961 -3.24
175.1116 C12H15O+ 1 175.1117 -0.74
177.1272 C12H17O+ 1 177.1274 -0.98
183.1166 C14H15+ 1 183.1168 -1.47
185.0954 C13H13O+ 1 185.0961 -3.77
185.1324 C14H17+ 1 185.1325 -0.19
187.1115 C13H15O+ 1 187.1117 -1.19
189.1267 C13H17O+ 1 189.1274 -3.74
199.1109 C14H15O+ 1 199.1117 -4.1
201.1272 C14H17O+ 1 201.1274 -1.16
203.1424 C14H19O+ 1 203.143 -3
209.1329 C16H17+ 1 209.1325 1.79
211.1112 C15H15O+ 1 211.1117 -2.35
213.1273 C15H17O+ 1 213.1274 -0.52
221.1535 C14H21O2+ 1 221.1536 -0.5
223.1474 C17H19+ 1 223.1481 -3.03
225.1267 C16H17O+ 1 225.1274 -3.23
225.1631 C17H21+ 1 225.1638 -3.2
227.1426 C16H19O+ 1 227.143 -1.84
233.1525 C15H21O2+ 1 233.1536 -4.6
239.1429 C17H19O+ 1 239.143 -0.68
239.1791 C18H23+ 1 239.1794 -1.17
241.158 C17H21O+ 1 241.1587 -2.82
243.174 C17H23O+ 1 243.1743 -1.29
245.1529 C16H21O2+ 1 245.1536 -2.72
249.163 C19H21+ 1 249.1638 -3.22
257.1899 C18H25O+ 1 257.19 -0.53
259.1687 C17H23O2+ 1 259.1693 -2.13
267.1738 C19H23O+ 1 267.1743 -2.04
285.1842 C19H25O2+ 1 285.1849 -2.37
303.1947 C19H27O3+ 1 303.1955 -2.55
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
81.0696 16878.5 3
93.0696 12606.7 2
95.0853 18125.2 4
97.0645 16072.8 3
105.0698 6912.5 1
107.0852 34262.4 8
109.0644 8708.4 2
119.0853 10121.6 2
121.0645 221761.5 51
123.0802 18188.9 4
131.0852 33771.5 7
133.1008 38944.7 9
135.0801 28550 6
137.0957 17897.8 4
145.101 28434.9 6
147.0801 85499.3 19
147.1164 15332.6 3
151.1115 18323.6 4
157.1007 12055.6 2
159.0802 15570 3
159.1165 29552 6
161.0957 19525.4 4
163.1111 14822.6 3
167.1066 10770.6 2
169.1004 5675.3 1
171.0801 28316.4 6
171.1165 10133.1 2
173.0955 51891.7 12
175.1116 13358.8 3
177.1272 14498.6 3
183.1166 9987.4 2
185.0954 6406.3 1
185.1324 7645 1
187.1115 12080.8 2
189.1267 16805.9 3
199.1109 6203.5 1
201.1272 10894.7 2
203.1424 10868.9 2
209.1329 12040.5 2
211.1112 11965.4 2
213.1273 21952.8 5
221.1535 13107.5 3
223.1474 18074.3 4
225.1267 7982.5 1
225.1631 26640.1 6
227.1426 50354.1 11
233.1525 5277.4 1
239.1429 8237.7 1
239.1791 17145 4
241.158 55511.3 12
243.174 61458.9 14
245.1529 24848.2 5
249.163 30487.3 7
257.1899 26806.8 6
259.1687 122057.2 28
267.1738 252885.3 59
285.1842 162758.7 38
303.1947 4272068.5 999
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