ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_EF88
RECORD_TITLE: Methyltestosterone; 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 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1541
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$FOCUSED_ION: BASE_PEAK 303.2326
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 446714
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-6920000000-bec35e012e8da28f1214
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0488 C4H7O+ 1 71.0491 -4.53
77.0386 C6H5+ 1 77.0386 0.35
79.0538 C6H7+ 1 79.0542 -5.52
81.0703 C6H9+ 1 81.0699 4.97
83.0489 C5H7O+ 1 83.0491 -2.56
83.0843 C6H11+ 1 83.0855 -14.91
85.064 C5H9O+ 1 85.0648 -9.31
91.0541 C7H7+ 1 91.0542 -1.31
93.0703 C7H9+ 1 93.0699 4.81
95.0857 C7H11+ 1 95.0855 2.3
97.0648 C6H9O+ 1 97.0648 0.15
105.0691 C8H9+ 1 105.0699 -7.14
107.0863 C8H11+ 1 107.0855 6.82
109.0649 C7H9O+ 1 109.0648 0.96
109.1011 C8H13+ 1 109.1012 -0.81
113.0585 C6H9O2+ 1 113.0597 -10.72
113.0975 C7H13O+ 1 113.0961 12.81
117.0697 C9H9+ 1 117.0699 -1.6
119.0855 C9H11+ 1 119.0855 -0.48
121.0644 C8H9O+ 1 121.0648 -3.48
121.1003 C9H13+ 1 121.1012 -6.89
123.0806 C8H11O+ 1 123.0804 1.18
131.0862 C10H11+ 1 131.0855 4.76
133.1012 C10H13+ 1 133.1012 -0.17
135.0793 C9H11O+ 1 135.0804 -8.39
135.1166 C10H15+ 1 135.1168 -1.71
137.0967 C9H13O+ 1 137.0961 4.12
137.1317 C10H17+ 1 137.1325 -5.86
141.0707 C11H9+ 1 141.0699 5.53
143.0839 C11H11+ 1 143.0855 -11.47
145.0991 C11H13+ 1 145.1012 -14.57
147.0775 C10H11O+ 1 147.0804 -20.26
147.1168 C11H15+ 1 147.1168 -0.34
149.0938 C10H13O+ 1 149.0961 -15.46
149.132 C11H17+ 1 149.1325 -2.99
150.1368 C11H18+ 1 150.1403 -23.1
151.111 C10H15O+ 1 151.1117 -5.06
155.0847 C12H11+ 1 155.0855 -5.36
156.0933 C12H12+ 1 156.0934 -0.03
157.1019 C12H13+ 1 157.1012 4.5
159.1169 C12H15+ 1 159.1168 0.61
161.0958 C11H13O+ 1 161.0961 -1.94
161.1322 C12H17+ 1 161.1325 -1.76
163.113 C11H15O+ 1 163.1117 7.71
163.147 C12H19+ 1 163.1481 -7.18
169.1018 C13H13+ 1 169.1012 3.5
170.1084 C13H14+ 1 170.109 -3.64
171.1163 C13H15+ 1 171.1168 -3.21
173.1327 C13H17+ 1 173.1325 1.2
175.1101 C12H15O+ 1 175.1117 -9.61
175.1476 C13H19+ 1 175.1481 -3.15
176.1526 C13H20+ 1 176.156 -19.06
177.1274 C12H17O+ 1 177.1274 -0.22
177.163 C13H21+ 1 177.1638 -4.17
183.1168 C14H15+ 1 183.1168 0.1
185.132 C14H17+ 1 185.1325 -2.4
187.1082 C13H15O+ 1 187.1117 -19.06
187.1488 C14H19+ 1 187.1481 3.54
189.1271 C13H17O+ 1 189.1274 -1.42
189.1638 C14H21+ 1 189.1638 0.22
191.1406 C13H19O+ 1 191.143 -12.84
196.1264 C15H16+ 1 196.1247 8.84
197.1333 C15H17+ 1 197.1325 4.19
199.113 C14H15O+ 1 199.1117 6.52
199.1458 C15H19+ 1 199.1481 -11.58
200.1555 C15H20+ 1 200.156 -2.14
201.1279 C14H17O+ 1 201.1274 2.61
201.1656 C15H21+ 1 201.1638 9.05
202.1345 C14H18O+ 1 202.1352 -3.37
203.1449 C14H19O+ 1 203.143 9.05
203.1821 C15H23+ 1 203.1794 13.06
209.1306 C16H17+ 1 209.1325 -8.78
211.1481 C16H19+ 1 211.1481 -0.29
215.1437 C15H19O+ 1 215.143 3.14
215.1779 C16H23+ 1 215.1794 -7.09
224.1538 C17H20+ 1 224.156 -9.61
225.1646 C17H21+ 1 225.1638 3.54
227.1795 C17H23+ 1 227.1794 0.51
228.1826 C17H24+ 1 228.1873 -20.57
229.1598 C16H21O+ 1 229.1587 5.03
230.1627 C16H22O+ 1 230.1665 -16.75
239.1765 C18H23+ 1 239.1794 -12.35
241.1969 C18H25+ 1 241.1951 7.51
245.1899 C17H25O+ 1 245.19 -0.52
255.175 C18H23O+ 1 255.1743 2.73
257.2257 C19H29+ 1 257.2264 -2.77
267.2102 C20H27+ 1 267.2107 -1.8
268.2121 C20H28+ 1 268.2186 -24.22
270.2001 C19H26O+ 1 270.1978 8.49
285.2212 C20H29O+ 1 285.2213 -0.4
286.2275 C20H30O+ 1 286.2291 -5.59
303.232 C20H31O2+ 1 303.2319 0.5
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
71.0488 247.6 8
77.0386 736.1 25
79.0538 1666.6 57
81.0703 2449.3 84
83.0489 1857 64
83.0843 113 3
85.064 260.5 8
91.0541 864.3 29
93.0703 1713.4 59
95.0857 4370.8 150
97.0648 28944.1 999
105.0691 1213.3 41
107.0863 2422.4 83
109.0649 25603.5 883
109.1011 1637.8 56
113.0585 264 9
113.0975 233.8 8
117.0697 159.5 5
119.0855 2025.5 69
121.0644 486.2 16
121.1003 1570.2 54
123.0806 2750 94
131.0862 847.5 29
133.1012 1813 62
135.0793 276 9
135.1166 888.4 30
137.0967 505.3 17
137.1317 507.1 17
141.0707 113.3 3
143.0839 143.3 4
145.0991 724.2 24
147.0775 129.1 4
147.1168 939.8 32
149.0938 306.2 10
149.132 577.5 19
150.1368 151 5
151.111 112.4 3
155.0847 516.3 17
156.0933 73.7 2
157.1019 554 19
159.1169 1756.7 60
161.0958 370.6 12
161.1322 1061 36
163.113 1298.7 44
163.147 129.6 4
169.1018 224.4 7
170.1084 218.4 7
171.1163 884.3 30
173.1327 863.8 29
175.1101 57 1
175.1476 948.1 32
176.1526 101.7 3
177.1274 791.7 27
177.163 1068.4 36
183.1168 271 9
185.132 749.2 25
187.1082 75.2 2
187.1488 896.8 30
189.1271 359.1 12
189.1638 3517.6 121
191.1406 165.4 5
196.1264 32 1
197.1333 345.3 11
199.113 40.4 1
199.1458 407 14
200.1555 139.2 4
201.1279 447.9 15
201.1656 813.7 28
202.1345 73.2 2
203.1449 156.2 5
203.1821 893.5 30
209.1306 106.1 3
211.1481 994.8 34
215.1437 386.8 13
215.1779 473.9 16
224.1538 108.5 3
225.1646 577.2 19
227.1795 1944.9 67
228.1826 146.1 5
229.1598 419.8 14
230.1627 49.6 1
239.1765 110.7 3
241.1969 92.4 3
245.1899 1479.5 51
255.175 35.6 1
257.2257 294.4 10
267.2102 2573.2 88
268.2121 245.6 8
270.2001 116.9 4
285.2212 2767.7 95
286.2275 338.6 11
303.232 3392.9 117
//
