ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_FB57
RECORD_TITLE: Methyltestosterone; 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 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1432
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$FOCUSED_ION: BASE_PEAK 303.2331
MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 371707
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: splash10-0a6s-9800000000-e2452d4fe87d5ab421ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0508 C4H7O+ 1 71.0491 23.43
77.039 C6H5+ 1 77.0386 5.9
79.0547 C6H7+ 1 79.0542 6.15
80.0629 C6H8+ 1 80.0621 10.46
81.0705 C6H9+ 1 81.0699 7.75
83.0492 C5H7O+ 1 83.0491 1.19
91.0545 C7H7+ 1 91.0542 3.12
93.0698 C7H9+ 1 93.0699 -1.32
95.0491 C6H7O+ 1 95.0491 -0.21
95.0855 C7H11+ 1 95.0855 0.17
97.0652 C6H9O+ 1 97.0648 4.06
103.0546 C8H7+ 1 103.0542 4.09
104.0618 C8H8+ 1 104.0621 -2.78
105.0696 C8H9+ 1 105.0699 -2.58
107.049 C7H7O+ 1 107.0491 -1.54
107.0856 C8H11+ 1 107.0855 1.06
109.0651 C7H9O+ 1 109.0648 2.55
111.0826 C7H11O+ 1 111.0804 19.37
115.0542 C9H7+ 1 115.0542 -0.37
116.0606 C9H8+ 1 116.0621 -12.49
117.0701 C9H9+ 1 117.0699 1.88
118.075 C9H10+ 1 118.0777 -22.98
119.0854 C9H11+ 1 119.0855 -0.65
121.0628 C8H9O+ 1 121.0648 -16.2
121.1012 C9H13+ 1 121.1012 -0.15
122.0739 C8H10O+ 1 122.0726 10.91
123.0808 C8H11O+ 1 123.0804 3.06
125.0947 C8H13O+ 1 125.0961 -11.35
128.0613 C10H8+ 1 128.0621 -5.96
129.0703 C10H9+ 1 129.0699 3.58
130.0772 C10H10+ 1 130.0777 -3.96
131.0865 C10H11+ 1 131.0855 7.1
133.1009 C10H13+ 1 133.1012 -1.96
135.1187 C10H15+ 1 135.1168 13.93
136.0902 C9H12O+ 1 136.0883 14.54
141.0706 C11H9+ 1 141.0699 5.19
143.0854 C11H11+ 1 143.0855 -0.67
144.0941 C11H12+ 1 144.0934 5.03
145.1021 C11H13+ 1 145.1012 6.66
147.08 C10H11O+ 1 147.0804 -2.83
147.1164 C11H15+ 1 147.1168 -3.15
148.0893 C10H12O+ 1 148.0883 7.24
149.0959 C10H13O+ 1 149.0961 -1.12
155.0874 C12H11+ 1 155.0855 11.8
156.0923 C12H12+ 1 156.0934 -6.82
157.1013 C12H13+ 1 157.1012 0.78
158.0723 C11H10O+ 1 158.0726 -2.08
158.1101 C12H14+ 1 158.109 6.9
159.1174 C12H15+ 1 159.1168 3.64
161.0979 C11H13O+ 1 161.0961 11.01
161.1319 C12H17+ 1 161.1325 -3.68
165.1254 C11H17O+ 1 165.1274 -11.86
169.1024 C13H13+ 1 169.1012 7.12
171.1146 C13H15+ 1 171.1168 -12.82
172.128 C13H16+ 1 172.1247 19.47
173.1322 C13H17+ 1 173.1325 -1.67
175.1106 C12H15O+ 1 175.1117 -6.75
177.1283 C12H17O+ 1 177.1274 4.94
177.1651 C13H21+ 1 177.1638 7.42
182.1102 C14H14+ 1 182.109 6.82
183.1138 C14H15+ 1 183.1168 -16.63
185.1329 C14H17+ 1 185.1325 2.33
187.1117 C13H15O+ 1 187.1117 -0.33
187.1482 C14H19+ 1 187.1481 0.5
189.1651 C14H21+ 1 189.1638 6.92
195.1159 C15H15+ 1 195.1168 -4.86
198.1372 C15H18+ 1 198.1403 -15.4
201.1301 C14H17O+ 1 201.1274 13.66
202.1327 C14H18O+ 1 202.1352 -12.27
211.1501 C16H19+ 1 211.1481 9.56
212.1581 C16H20+ 1 212.156 10.2
227.1811 C17H23+ 1 227.1794 7.19
237.1646 C18H21+ 1 237.1638 3.56
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
71.0508 116.1 5
77.039 3501.8 173
79.0547 9976.1 493
80.0629 255.5 12
81.0705 5587.1 276
83.0492 961.9 47
91.0545 5120.5 253
93.0698 2995.9 148
95.0491 583.9 28
95.0855 3172.5 157
97.0652 20177.1 999
103.0546 230.2 11
104.0618 142.7 7
105.0696 4990.9 247
107.049 428.6 21
107.0856 1547.3 76
109.0651 19679.5 974
111.0826 78.8 3
115.0542 290.4 14
116.0606 225.4 11
117.0701 1011.3 50
118.075 279.9 13
119.0854 2614 129
121.0628 757.4 37
121.1012 1050.1 51
122.0739 117.6 5
123.0808 2583.2 127
125.0947 81 4
128.0613 855.6 42
129.0703 689.4 34
130.0772 62.3 3
131.0865 757.3 37
133.1009 1457.2 72
135.1187 95.6 4
136.0902 263.9 13
141.0706 99.4 4
143.0854 767.5 37
144.0941 158.7 7
145.1021 460 22
147.08 182.5 9
147.1164 244.7 12
148.0893 80.3 3
149.0959 413.1 20
155.0874 201.4 9
156.0923 304.2 15
157.1013 198.8 9
158.0723 168.5 8
158.1101 331.2 16
159.1174 313.3 15
161.0979 117.2 5
161.1319 350.1 17
165.1254 41.6 2
169.1024 216.3 10
171.1146 120.3 5
172.128 110.1 5
173.1322 87.2 4
175.1106 66.5 3
177.1283 35 1
177.1651 122.4 6
182.1102 211.4 10
183.1138 36 1
185.1329 457.1 22
187.1117 135 6
187.1482 199.3 9
189.1651 84.4 4
195.1159 252.6 12
198.1372 50.1 2
201.1301 83.1 4
202.1327 114.7 5
211.1501 116.9 5
212.1581 92.2 4
227.1811 258.4 12
237.1646 159 7
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