ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_FB57
RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 40eV; 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1228
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 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$FOCUSED_ION: BASE_PEAK 289.2169
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 411205
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: splash10-054k-9600000000-d6721ed461731066fbe0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.56
79.0543 C6H7+ 1 79.0542 1.18
81.0702 C6H9+ 1 81.0699 3.91
83.0492 C5H7O+ 1 83.0491 0.5
85.0651 C5H9O+ 1 85.0648 3.56
90.0479 C7H6+ 1 90.0464 16.97
91.0547 C7H7+ 1 91.0542 4.9
93.0705 C7H9+ 1 93.0699 6.53
95.0501 C6H7O+ 1 95.0491 10.47
95.0856 C7H11+ 1 95.0855 0.92
97.065 C6H9O+ 1 97.0648 2.03
103.0547 C8H7+ 1 103.0542 4.45
104.0629 C8H8+ 1 104.0621 7.72
105.0702 C8H9+ 1 105.0699 2.84
107.0859 C8H11+ 1 107.0855 3.39
108.0564 C7H8O+ 1 108.057 -5.01
109.0647 C7H9O+ 1 109.0648 -0.45
111.0798 C7H11O+ 1 111.0804 -5.47
115.0554 C9H7+ 1 115.0542 10.3
117.0687 C9H9+ 1 117.0699 -10.03
119.0856 C9H11+ 1 119.0855 0.96
120.0577 C8H8O+ 1 120.057 6.11
121.0652 C8H9O+ 1 121.0648 3.03
121.1016 C9H13+ 1 121.1012 3.4
123.0801 C8H11O+ 1 123.0804 -3.06
125.096 C8H13O+ 1 125.0961 -0.86
127.0524 C10H7+ 1 127.0542 -14.51
128.0623 C10H8+ 1 128.0621 2.04
129.0706 C10H9+ 1 129.0699 5.77
130.0777 C10H10+ 1 130.0777 -0.21
131.0847 C10H11+ 1 131.0855 -6.59
133.0646 C9H9O+ 1 133.0648 -1.27
133.1013 C10H13+ 1 133.1012 1.01
135.1181 C10H15+ 1 135.1168 9.75
141.0681 C11H9+ 1 141.0699 -12.91
142.0776 C11H10+ 1 142.0777 -0.8
143.0855 C11H11+ 1 143.0855 -0.5
144.0934 C11H12+ 1 144.0934 0.24
145.101 C11H13+ 1 145.1012 -1.54
147.1183 C11H15+ 1 147.1168 10.01
152.0612 C12H8+ 1 152.0621 -5.74
155.0848 C12H11+ 1 155.0855 -4.75
156.0914 C12H12+ 1 156.0934 -12.18
157.0989 C12H13+ 1 157.1012 -14.65
159.1183 C12H15+ 1 159.1168 9.03
161.1325 C12H17+ 1 161.1325 0.12
163.1094 C11H15O+ 1 163.1117 -14.59
167.0866 C13H11+ 1 167.0855 6.61
169.1001 C13H13+ 1 169.1012 -6.28
171.1149 C13H15+ 1 171.1168 -11.06
173.0954 C12H13O+ 1 173.0961 -4.16
173.132 C13H17+ 1 173.1325 -2.49
174.1018 C12H14O+ 1 174.1039 -12.17
177.13 C12H17O+ 1 177.1274 14.93
181.0996 C14H13+ 1 181.1012 -8.51
182.1087 C14H14+ 1 182.109 -1.55
183.1147 C14H15+ 1 183.1168 -11.77
185.1339 C14H17+ 1 185.1325 7.49
196.1283 C15H16+ 1 196.1247 18.73
197.1334 C15H17+ 1 197.1325 4.6
199.1088 C14H15O+ 1 199.1117 -14.56
201.1631 C15H21+ 1 201.1638 -3.5
211.1459 C16H19+ 1 211.1481 -10.68
213.1657 C16H21+ 1 213.1638 9.12
223.1462 C17H19+ 1 223.1481 -8.83
238.1671 C18H22+ 1 238.1716 -18.72
253.198 C19H25+ 1 253.1951 11.44
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
77.0385 3752.7 160
79.0543 11431.5 489
81.0702 9301 397
83.0492 1661.7 71
85.0651 84.3 3
90.0479 197 8
91.0547 6370.6 272
93.0705 4276.1 182
95.0501 663 28
95.0856 3141.2 134
97.065 23351.6 999
103.0547 317 13
104.0629 180.6 7
105.0702 3303.5 141
107.0859 1240.1 53
108.0564 283.3 12
109.0647 18911.7 809
111.0798 100 4
115.0554 118 5
117.0687 1506.8 64
119.0856 2329.8 99
120.0577 117 5
121.0652 411.2 17
121.1016 53 2
123.0801 2467.9 105
125.096 77.5 3
127.0524 103.6 4
128.0623 266.3 11
129.0706 1123.1 48
130.0777 664.3 28
131.0847 1080.7 46
133.0646 126.6 5
133.1013 378 16
135.1181 63 2
141.0681 201.3 8
142.0776 354.1 15
143.0855 683.9 29
144.0934 191.9 8
145.101 1081.4 46
147.1183 306 13
152.0612 107.3 4
155.0848 982.7 42
156.0914 92.8 3
157.0989 826.5 35
159.1183 664.9 28
161.1325 209 8
163.1094 56.6 2
167.0866 53.8 2
169.1001 780.2 33
171.1149 28.7 1
173.0954 137.3 5
173.132 45.7 1
174.1018 136.6 5
177.13 255.1 10
181.0996 134.3 5
182.1087 517.9 22
183.1147 326.1 13
185.1339 37.2 1
196.1283 57.6 2
197.1334 204.4 8
199.1088 200.5 8
201.1631 50.3 2
211.1459 146 6
213.1657 223.2 9
223.1462 172.4 7
238.1671 144.4 6
253.198 32 1
//
