ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_F638
RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003
CH$NAME: Epitestosterone
CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C19H28O2
CH$EXACT_MASS: 288.2089
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1
CH$LINK: CAS
481-30-1
CH$LINK: CHEBI
42534
CH$LINK: LIPIDMAPS
LMST02020051
CH$LINK: PUBCHEM
CID:10204
CH$LINK: INCHIKEY
MUMGGOZAMZWBJJ-KZYORJDKSA-N
CH$LINK: CHEMSPIDER
9789
AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1509
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 289.2167
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 647525
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1
PK$SPLASH: splash10-000j-4790000000-fcc5517155f0c0dac420
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0476 C4H7O+ 1 71.0491 -21.67
77.0376 C6H5+ 1 77.0386 -12.85
79.0541 C6H7+ 1 79.0542 -1.77
81.0709 C6H9+ 1 81.0699 12.36
83.0483 C5H7O+ 1 83.0491 -10.45
91.0541 C7H7+ 1 91.0542 -1.48
93.07 C7H9+ 1 93.0699 1.35
95.0859 C7H11+ 1 95.0855 3.76
97.0648 C6H9O+ 1 97.0648 0.2
105.0693 C8H9+ 1 105.0699 -5.76
107.0484 C7H7O+ 1 107.0491 -7.39
107.0853 C8H11+ 1 107.0855 -2.25
109.0646 C7H9O+ 1 109.0648 -1.52
119.0854 C9H11+ 1 119.0855 -0.82
121.0639 C8H9O+ 1 121.0648 -7.43
121.1011 C9H13+ 1 121.1012 -0.77
123.0796 C8H11O+ 1 123.0804 -7.19
129.0695 C10H9+ 1 129.0699 -3.28
131.0848 C10H11+ 1 131.0855 -5.64
133.1023 C10H13+ 1 133.1012 8.67
135.1174 C10H15+ 1 135.1168 4.23
137.0949 C9H13O+ 1 137.0961 -8.96
139.1097 C9H15O+ 1 139.1117 -14.72
143.0847 C11H11+ 1 143.0855 -5.76
144.0903 C11H12+ 1 144.0934 -21.23
145.1004 C11H13+ 1 145.1012 -5.12
147.117 C11H15+ 1 147.1168 1.18
149.0942 C10H13O+ 1 149.0961 -12.78
149.1323 C11H17+ 1 149.1325 -1.21
152.0587 C12H8+ 1 152.0621 -21.77
155.0857 C12H11+ 1 155.0855 1.26
157.1008 C12H13+ 1 157.1012 -2.16
159.1163 C12H15+ 1 159.1168 -3.1
160.1215 C12H16+ 1 160.1247 -19.89
161.097 C11H13O+ 1 161.0961 5.82
161.132 C12H17+ 1 161.1325 -3.04
163.1116 C11H15O+ 1 163.1117 -0.99
163.148 C12H19+ 1 163.1481 -1.05
169.1009 C13H13+ 1 169.1012 -1.87
171.1174 C13H15+ 1 171.1168 3.37
172.1209 C13H16+ 1 172.1247 -21.57
173.134 C13H17+ 1 173.1325 8.87
175.1119 C12H15O+ 1 175.1117 0.7
175.1484 C13H19+ 1 175.1481 1.53
177.1271 C12H17O+ 1 177.1274 -1.54
183.1168 C14H15+ 1 183.1168 -0.29
185.1333 C14H17+ 1 185.1325 4.32
187.1477 C14H19+ 1 187.1481 -2.39
189.1263 C13H17O+ 1 189.1274 -6.03
189.1634 C14H21+ 1 189.1638 -1.96
190.1679 C14H22+ 1 190.1716 -19.25
197.1331 C15H17+ 1 197.1325 3.11
199.1468 C15H19+ 1 199.1481 -6.65
201.1257 C14H17O+ 1 201.1274 -8.52
201.164 C15H21+ 1 201.1638 1.03
203.1394 C14H19O+ 1 203.143 -17.82
211.1482 C16H19+ 1 211.1481 0.52
213.1633 C16H21+ 1 213.1638 -2.2
215.1431 C15H19O+ 1 215.143 0.21
217.1587 C15H21O+ 1 217.1587 0.08
225.1642 C17H21+ 1 225.1638 2.08
227.1777 C17H23+ 1 227.1794 -7.71
229.1598 C16H21O+ 1 229.1587 5.01
229.1959 C17H25+ 1 229.1951 3.47
238.1751 C18H22+ 1 238.1716 14.61
243.2094 C18H27+ 1 243.2107 -5.59
253.1949 C19H25+ 1 253.1951 -0.75
254.2012 C19H26+ 1 254.2029 -6.57
271.2058 C19H27O+ 1 271.2056 0.75
272.2089 C19H28O+ 1 272.2135 -16.61
289.2165 C19H29O2+ 1 289.2162 0.93
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
71.0476 70.3 1
77.0376 570.5 11
79.0541 1075.4 20
81.0709 720 13
83.0483 1231.2 23
91.0541 1256.8 24
93.07 1106.7 21
95.0859 2437.1 47
97.0648 30169.7 585
105.0693 763.5 14
107.0484 164 3
107.0853 709.7 13
109.0646 20568.5 399
119.0854 738.5 14
121.0639 883.5 17
121.1011 1086.9 21
123.0796 2251.5 43
129.0695 269.1 5
131.0848 549.5 10
133.1023 643.3 12
135.1174 642.5 12
137.0949 378.1 7
139.1097 153.2 2
143.0847 518.8 10
144.0903 105.9 2
145.1004 1957.2 37
147.117 1961.3 38
149.0942 563.1 10
149.1323 592.2 11
152.0587 146.1 2
155.0857 142 2
157.1008 1005.4 19
159.1163 1569.2 30
160.1215 59.1 1
161.097 590.5 11
161.132 1317.6 25
163.1116 676.6 13
163.148 723.2 14
169.1009 381.8 7
171.1174 2349.2 45
172.1209 139 2
173.134 675.7 13
175.1119 201.1 3
175.1484 3592.2 69
177.1271 649.8 12
183.1168 471.3 9
185.1333 849.4 16
187.1477 1169.4 22
189.1263 262.9 5
189.1634 1908.1 37
190.1679 93.4 1
197.1331 1210.2 23
199.1468 996.6 19
201.1257 53.1 1
201.164 316 6
203.1394 159.1 3
211.1482 924.2 17
213.1633 895.2 17
215.1431 219.6 4
217.1587 597.9 11
225.1642 646 12
227.1777 206.4 4
229.1598 56.1 1
229.1959 192.9 3
238.1751 250.9 4
243.2094 55.1 1
253.1949 8960 173
254.2012 207.2 4
271.2058 6582.9 127
272.2089 656.4 12
289.2165 51465.6 999
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