ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_EF88
RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1636
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 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 576672
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: splash10-052b-5910000000-e873a7a63c4b4088f15c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.4
79.055 C6H7+ 1 79.0542 10.16
80.0613 C6H8+ 1 80.0621 -9.5
81.0701 C6H9+ 1 81.0699 2.77
83.0489 C5H7O+ 1 83.0491 -2.75
83.0867 C6H11+ 1 83.0855 14.32
85.0663 C5H9O+ 1 85.0648 17.18
91.0544 C7H7+ 1 91.0542 2.23
93.0707 C7H9+ 1 93.0699 8.78
95.0486 C6H7O+ 1 95.0491 -5.46
95.0851 C7H11+ 1 95.0855 -4.22
97.0648 C6H9O+ 1 97.0648 0.22
99.0801 C6H11O+ 1 99.0804 -3.16
105.0693 C8H9+ 1 105.0699 -5.64
107.0855 C8H11+ 1 107.0855 -0.5
109.0648 C7H9O+ 1 109.0648 -0.01
111.0778 C7H11O+ 1 111.0804 -24.14
113.0966 C7H13O+ 1 113.0961 4.09
117.0682 C9H9+ 1 117.0699 -13.96
119.0855 C9H11+ 1 119.0855 -0.2
121.0643 C8H9O+ 1 121.0648 -4.03
121.101 C9H13+ 1 121.1012 -1.29
123.0801 C8H11O+ 1 123.0804 -2.67
124.0852 C8H12O+ 1 124.0883 -24.42
128.0622 C10H8+ 1 128.0621 1.21
129.0695 C10H9+ 1 129.0699 -2.74
131.0853 C10H11+ 1 131.0855 -1.59
133.0641 C9H9O+ 1 133.0648 -5.06
133.1005 C10H13+ 1 133.1012 -5.21
135.1175 C10H15+ 1 135.1168 5.13
141.0681 C11H9+ 1 141.0699 -12.44
142.0805 C11H10+ 1 142.0777 19.84
143.0858 C11H11+ 1 143.0855 2.01
144.0899 C11H12+ 1 144.0934 -24.1
145.1011 C11H13+ 1 145.1012 -0.56
147.0822 C10H11O+ 1 147.0804 11.89
147.1175 C11H15+ 1 147.1168 4.47
149.0965 C10H13O+ 1 149.0961 2.79
149.1314 C11H17+ 1 149.1325 -7.02
151.1132 C10H15O+ 1 151.1117 9.62
155.0854 C12H11+ 1 155.0855 -0.58
157.1026 C12H13+ 1 157.1012 8.98
159.0773 C11H11O+ 1 159.0804 -19.77
159.1172 C12H15+ 1 159.1168 2.23
160.1219 C12H16+ 1 160.1247 -17.47
161.0932 C11H13O+ 1 161.0961 -17.97
161.1319 C12H17+ 1 161.1325 -3.41
163.1104 C11H15O+ 1 163.1117 -8.25
163.1494 C12H19+ 1 163.1481 7.73
165.1278 C11H17O+ 1 165.1274 2.32
169.0987 C13H13+ 1 169.1012 -14.46
171.1158 C13H15+ 1 171.1168 -5.79
172.125 C13H16+ 1 172.1247 2.17
173.0954 C12H13O+ 1 173.0961 -3.83
173.132 C13H17+ 1 173.1325 -2.89
175.1129 C12H15O+ 1 175.1117 6.7
175.1486 C13H19+ 1 175.1481 2.66
177.1257 C12H17O+ 1 177.1274 -9.72
183.1156 C14H15+ 1 183.1168 -6.92
185.1325 C14H17+ 1 185.1325 0.13
186.1368 C14H18+ 1 186.1403 -18.94
187.1467 C14H19+ 1 187.1481 -7.7
188.1524 C14H20+ 1 188.156 -18.9
189.1276 C13H17O+ 1 189.1274 0.96
189.1628 C14H21+ 1 189.1638 -5.23
191.1431 C13H19O+ 1 191.143 0.54
193.1615 C13H21O+ 1 193.1587 14.53
197.1329 C15H17+ 1 197.1325 2.37
198.1414 C15H18+ 1 198.1403 5.74
199.1486 C15H19+ 1 199.1481 2.24
201.1318 C14H17O+ 1 201.1274 22.16
201.1645 C15H21+ 1 201.1638 3.36
211.1476 C16H19+ 1 211.1481 -2.3
212.1525 C16H20+ 1 212.156 -16.44
213.1649 C16H21+ 1 213.1638 5.33
215.1419 C15H19O+ 1 215.143 -5.22
217.1586 C15H21O+ 1 217.1587 -0.24
218.1663 C15H22O+ 1 218.1665 -1.09
225.163 C17H21+ 1 225.1638 -3.47
227.1797 C17H23+ 1 227.1794 1.08
229.1565 C16H21O+ 1 229.1587 -9.71
229.195 C17H25+ 1 229.1951 -0.26
233.1513 C15H21O2+ 1 233.1536 -10.06
233.1889 C16H25O+ 1 233.19 -4.67
238.173 C18H22+ 1 238.1716 6.04
245.1878 C17H25O+ 1 245.19 -9.12
251.1765 C19H23+ 1 251.1794 -11.84
253.1949 C19H25+ 1 253.1951 -0.72
254.1984 C19H26+ 1 254.2029 -17.73
271.2056 C19H27O+ 1 271.2056 -0.08
272.2092 C19H28O+ 1 272.2135 -15.62
289.2172 C19H29O2+ 1 289.2162 3.61
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
77.0384 763.2 19
79.055 1499.2 38
80.0613 117 3
81.0701 3206.5 82
83.0489 2225 57
83.0867 203.8 5
85.0663 74.8 1
91.0544 888.1 22
93.0707 2039.8 52
95.0486 178.8 4
95.0851 3321 85
97.0648 38775.4 999
99.0801 57 1
105.0693 3009.4 77
107.0855 1954.3 50
109.0648 38125.6 982
111.0778 197.3 5
113.0966 104 2
117.0682 361.3 9
119.0855 2869.5 73
121.0643 1048.3 27
121.101 1452.1 37
123.0801 4810 123
124.0852 202.2 5
128.0622 85.4 2
129.0695 236.6 6
131.0853 1022.9 26
133.0641 137.2 3
133.1005 1467.6 37
135.1175 593.7 15
141.0681 184.2 4
142.0805 112.8 2
143.0858 372.3 9
144.0899 160.7 4
145.1011 3059.1 78
147.0822 351.3 9
147.1175 2285.1 58
149.0965 340.2 8
149.1314 529.6 13
151.1132 248.5 6
155.0854 421.9 10
157.1026 689 17
159.0773 124.4 3
159.1172 2037.5 52
160.1219 157 4
161.0932 432.5 11
161.1319 1754.5 45
163.1104 841.1 21
163.1494 766.2 19
165.1278 186.8 4
169.0987 358.3 9
171.1158 1895.9 48
172.125 166.9 4
173.0954 98.8 2
173.132 686.2 17
175.1129 520.8 13
175.1486 3690.3 95
177.1257 424 10
183.1156 260.6 6
185.1325 644.1 16
186.1368 237.6 6
187.1467 450.9 11
188.1524 111 2
189.1276 102 2
189.1628 1243.8 32
191.1431 115.3 2
193.1615 76.1 1
197.1329 1557.3 40
198.1414 257.3 6
199.1486 991.3 25
201.1318 396.4 10
201.1645 699.9 18
211.1476 900 23
212.1525 455.5 11
213.1649 585.3 15
215.1419 175.7 4
217.1586 297.5 7
218.1663 74.8 1
225.163 462.7 11
227.1797 274.9 7
229.1565 39.1 1
229.195 186.1 4
233.1513 46 1
233.1889 69.3 1
238.173 75.5 1
245.1878 77.9 2
251.1765 142.8 3
253.1949 3186.6 82
254.1984 140.2 3
271.2056 2038.7 52
272.2092 69 1
289.2172 3592 92
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