ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_F638
RECORD_TITLE: Methyltestosterone; 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 1002
CH$NAME: Methyltestosterone
CH$NAME: Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)-
CH$NAME: 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C20H30O2
CH$EXACT_MASS: 302.2246
CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C
CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3
CH$LINK: CAS
58-18-4
CH$LINK: CHEBI
125362
CH$LINK: PUBCHEM
CID:4160
CH$LINK: INCHIKEY
GCKMFJBGXUYNAG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4017
AC$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 79-1371
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$FOCUSED_ION: BASE_PEAK 303.233
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 473084
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: splash10-0udi-4859000000-456465d0dda969e572ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0536 C6H7+ 1 79.0542 -8.36
81.071 C6H9+ 1 81.0699 13.96
83.049 C5H7O+ 1 83.0491 -1.37
83.0853 C6H11+ 1 83.0855 -2.55
85.0659 C5H9O+ 1 85.0648 12.68
91.0548 C7H7+ 1 91.0542 6.84
93.0695 C7H9+ 1 93.0699 -3.67
95.0861 C7H11+ 1 95.0855 6.01
97.0652 C6H9O+ 1 97.0648 4.55
105.0706 C8H9+ 1 105.0699 7.3
107.0857 C8H11+ 1 107.0855 1.64
109.0651 C7H9O+ 1 109.0648 2.78
109.1017 C8H13+ 1 109.1012 4.85
111.0807 C7H11O+ 1 111.0804 2.68
117.0699 C9H9+ 1 117.0699 0.28
119.0844 C9H11+ 1 119.0855 -9.18
121.0628 C8H9O+ 1 121.0648 -16.69
121.1013 C9H13+ 1 121.1012 1.03
123.0806 C8H11O+ 1 123.0804 1.22
123.1181 C9H15+ 1 123.1168 10.64
125.0965 C8H13O+ 1 125.0961 2.87
128.0618 C10H8+ 1 128.0621 -1.97
129.0693 C10H9+ 1 129.0699 -4.68
131.0868 C10H11+ 1 131.0855 9.38
133.0276 C8H5O2+ 1 133.0284 -6.34
133.1019 C10H13+ 1 133.1012 5.14
135.118 C10H15+ 1 135.1168 8.84
137.1304 C10H17+ 1 137.1325 -14.84
139.1129 C9H15O+ 1 139.1117 8.12
142.0761 C11H10+ 1 142.0777 -11.17
143.0864 C11H11+ 1 143.0855 5.86
144.0935 C11H12+ 1 144.0934 0.68
145.1017 C11H13+ 1 145.1012 3.42
146.1081 C11H14+ 1 146.109 -6.42
147.1175 C11H15+ 1 147.1168 4.24
149.0942 C10H13O+ 1 149.0961 -13
149.1329 C11H17+ 1 149.1325 2.64
155.0854 C12H11+ 1 155.0855 -0.52
157.1033 C12H13+ 1 157.1012 13.53
159.1148 C12H15+ 1 159.1168 -12.92
160.0861 C11H12O+ 1 160.0883 -13.55
161.1335 C12H17+ 1 161.1325 6.28
163.1137 C11H15O+ 1 163.1117 11.93
163.1491 C12H19+ 1 163.1481 5.84
168.0944 C13H12+ 1 168.0934 6.52
169.103 C13H13+ 1 169.1012 11.02
171.1169 C13H15+ 1 171.1168 0.14
173.1323 C13H17+ 1 173.1325 -1.22
174.136 C13H18+ 1 174.1403 -24.98
175.1132 C12H15O+ 1 175.1117 8.3
175.1483 C13H19+ 1 175.1481 1.2
177.1278 C12H17O+ 1 177.1274 2.44
177.1631 C13H21+ 1 177.1638 -3.63
183.1176 C14H15+ 1 183.1168 4.03
185.1327 C14H17+ 1 185.1325 1.47
186.1361 C14H18+ 1 186.1403 -22.69
187.1479 C14H19+ 1 187.1481 -1
189.1288 C13H17O+ 1 189.1274 7.5
189.1639 C14H21+ 1 189.1638 0.39
190.1703 C14H22+ 1 190.1716 -6.9
191.1422 C13H19O+ 1 191.143 -4.44
197.1305 C15H17+ 1 197.1325 -9.81
199.1479 C15H19+ 1 199.1481 -1.28
201.1251 C14H17O+ 1 201.1274 -11.54
201.1637 C15H21+ 1 201.1638 -0.26
203.1426 C14H19O+ 1 203.143 -2.08
203.1781 C15H23+ 1 203.1794 -6.72
211.1485 C16H19+ 1 211.1481 1.53
212.1571 C16H20+ 1 212.156 5.24
213.1608 C16H21+ 1 213.1638 -13.79
215.1424 C15H19O+ 1 215.143 -3.14
215.1806 C16H23+ 1 215.1794 5.32
216.1841 C16H24+ 1 216.1873 -14.65
217.1596 C15H21O+ 1 217.1587 4.33
225.1602 C17H21+ 1 225.1638 -16.02
227.1808 C17H23+ 1 227.1794 6.16
228.1831 C17H24+ 1 228.1873 -18.32
229.1594 C16H21O+ 1 229.1587 3.09
239.1766 C18H23+ 1 239.1794 -11.82
243.1739 C17H23O+ 1 243.1743 -1.62
243.2134 C18H27+ 1 243.2107 11.05
244.1797 C17H24O+ 1 244.1822 -10.1
245.1906 C17H25O+ 1 245.19 2.55
252.1879 C19H24+ 1 252.1873 2.5
257.1872 C18H25O+ 1 257.19 -10.73
257.2248 C19H29+ 1 257.2264 -5.94
267.2112 C20H27+ 1 267.2107 1.66
270.1962 C19H26O+ 1 270.1978 -6.06
285.2222 C20H29O+ 1 285.2213 3.31
286.2261 C20H30O+ 1 286.2291 -10.69
303.233 C20H31O2+ 1 303.2319 3.61
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
79.0536 595.6 14
81.071 625.7 14
83.049 902.6 21
83.0853 423.4 9
85.0659 461.1 10
91.0548 374 8
93.0695 875.2 20
95.0861 2720.8 64
97.0652 13964.1 329
105.0706 579.4 13
107.0857 1480.1 34
109.0651 10461 246
109.1017 1114.3 26
111.0807 523 12
117.0699 96.9 2
119.0844 551.7 13
121.0628 168.7 3
121.1013 1218.3 28
123.0806 1120.4 26
123.1181 398.6 9
125.0965 150.7 3
128.0618 50.5 1
129.0693 50.5 1
131.0868 267.8 6
133.0276 106.5 2
133.1019 1549.2 36
135.118 410.5 9
137.1304 234.4 5
139.1129 79.7 1
142.0761 49.4 1
143.0864 252.9 5
144.0935 81.1 1
145.1017 1015.4 23
146.1081 255.1 6
147.1175 434.1 10
149.0942 407.2 9
149.1329 607.8 14
155.0854 208.8 4
157.1033 288.5 6
159.1148 188.9 4
160.0861 53 1
161.1335 592.7 13
163.1137 229.5 5
163.1491 561.5 13
168.0944 114.4 2
169.103 95.1 2
171.1169 726 17
173.1323 746.2 17
174.136 135.3 3
175.1132 332 7
175.1483 820.4 19
177.1278 1464.9 34
177.1631 1776.8 41
183.1176 211.1 4
185.1327 1137.4 26
186.1361 79.4 1
187.1479 271.7 6
189.1288 397.7 9
189.1639 2697.3 63
190.1703 131 3
191.1422 510.6 12
197.1305 302.7 7
199.1479 356.3 8
201.1251 232 5
201.1637 1060.1 24
203.1426 112.9 2
203.1781 1481.2 34
211.1485 1259.1 29
212.1571 149.2 3
213.1608 96 2
215.1424 333 7
215.1806 659.7 15
216.1841 200.5 4
217.1596 157.1 3
225.1602 373.7 8
227.1808 2275.7 53
228.1831 166.1 3
229.1594 510.9 12
239.1766 66.1 1
243.1739 78.4 1
243.2134 78.6 1
244.1797 261.5 6
245.1906 2020.9 47
252.1879 101.2 2
257.1872 87.8 2
257.2248 97.6 2
267.2112 4271.1 100
270.1962 82.3 1
285.2222 8740.7 206
286.2261 1089.6 25
303.233 42364.3 999
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