ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_F638
RECORD_TITLE: 1-Dehydrotestosterone; 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 1035
CH$NAME: 1-Dehydrotestosterone
CH$NAME: Boldenone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C19H26O2
CH$EXACT_MASS: 286.1933
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C
CH$IUPAC: InChI=1S/C19H26O2/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/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS
846-48-0
CH$LINK: CHEBI
34584
CH$LINK: KEGG
D07536
CH$LINK: LIPIDMAPS
LMST02020018
CH$LINK: PUBCHEM
CID:13308
CH$LINK: INCHIKEY
RSIHSRDYCUFFLA-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER
12744
AC$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 71-1550
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$FOCUSED_ION: BASE_PEAK 287.2013
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 384283
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: splash10-00dr-1910000000-fe92a9c29e68c12e3e44
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0506 C4H7O+ 1 71.0491 20.28
77.0386 C6H5+ 1 77.0386 0.09
79.0532 C6H7+ 1 79.0542 -13.19
81.0704 C6H9+ 1 81.0699 5.87
83.0489 C5H7O+ 1 83.0491 -2.72
85.0636 C5H9O+ 1 85.0648 -14.56
91.055 C7H7+ 1 91.0542 8.92
93.0699 C7H9+ 1 93.0699 0.33
95.0857 C7H11+ 1 95.0855 2.04
97.1018 C7H13+ 1 97.1012 6.84
105.0697 C8H9+ 1 105.0699 -1.69
107.085 C8H11+ 1 107.0855 -5.02
109.1016 C8H13+ 1 109.1012 3.62
113.0584 C6H9O2+ 1 113.0597 -11.68
119.0496 C8H7O+ 1 119.0491 3.64
119.0844 C9H11+ 1 119.0855 -9.43
121.0647 C8H9O+ 1 121.0648 -0.9
121.0989 C9H13+ 1 121.1012 -18.81
123.08 C8H11O+ 1 123.0804 -3.9
123.1178 C9H15+ 1 123.1168 8.13
129.07 C10H9+ 1 129.0699 0.82
130.0785 C10H10+ 1 130.0777 6.15
131.0471 C9H7O+ 1 131.0491 -15.52
133.0629 C9H9O+ 1 133.0648 -14.49
133.0992 C10H13+ 1 133.1012 -14.92
135.0799 C9H11O+ 1 135.0804 -3.65
135.1173 C10H15+ 1 135.1168 3.4
137.1312 C10H17+ 1 137.1325 -9.6
141.0672 C11H9+ 1 141.0699 -18.95
143.0854 C11H11+ 1 143.0855 -0.73
144.0563 C10H8O+ 1 144.057 -4.44
145.0651 C10H9O+ 1 145.0648 1.81
147.0804 C10H11O+ 1 147.0804 -0.27
147.1165 C11H15+ 1 147.1168 -1.89
148.0846 C10H12O+ 1 148.0883 -24.83
149.1327 C11H17+ 1 149.1325 1.25
151.0734 C9H11O2+ 1 151.0754 -12.83
152.118 C10H16O+ 1 152.1196 -10.44
158.0707 C11H10O+ 1 158.0726 -12.21
159.0799 C11H11O+ 1 159.0804 -3.59
161.0957 C11H13O+ 1 161.0961 -2.4
161.133 C12H17+ 1 161.1325 3.34
161.1926 C10H25O+ 1 161.19 16.2
165.0897 C10H13O2+ 1 165.091 -8.09
165.1256 C11H17O+ 1 165.1274 -11.13
168.1467 C11H20O+ 1 168.1509 -24.52
171.0824 C12H11O+ 1 171.0804 11.36
173.0963 C12H13O+ 1 173.0961 0.93
175.1097 C12H15O+ 1 175.1117 -11.54
177.092 C11H13O2+ 1 177.091 5.87
179.1441 C12H19O+ 1 179.143 5.76
185.0953 C13H13O+ 1 185.0961 -4.29
187.1116 C13H15O+ 1 187.1117 -0.86
199.1126 C14H15O+ 1 199.1117 4.52
201.124 C14H17O+ 1 201.1274 -16.78
205.1257 C13H17O2+ 1 205.1223 16.52
211.15 C16H19+ 1 211.1481 8.64
213.1266 C15H17O+ 1 213.1274 -3.83
215.1405 C15H19O+ 1 215.143 -11.77
227.1387 C16H19O+ 1 227.143 -19.28
229.1548 C16H21O+ 1 229.1587 -17.11
241.1573 C17H21O+ 1 241.1587 -5.77
243.1717 C17H23O+ 1 243.1743 -10.74
251.1786 C19H23+ 1 251.1794 -3.47
269.1911 C19H25O+ 1 269.19 3.97
270.1935 C19H26O+ 1 270.1978 -16.03
287.2009 C19H27O2+ 1 287.2006 1.36
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
71.0506 83.1 3
77.0386 1229.8 47
79.0532 1361.2 52
81.0704 1535.3 59
83.0489 98.4 3
85.0636 674.1 26
91.055 2429.6 94
93.0699 2647.8 102
95.0857 1715.6 66
97.1018 201.6 7
105.0697 955.1 37
107.085 1787.4 69
109.1016 1619.9 62
113.0584 181.3 7
119.0496 59.9 2
119.0844 200.1 7
121.0647 25759.3 999
121.0989 1593.8 61
123.08 268.2 10
123.1178 93.8 3
129.07 197.7 7
130.0785 180.1 6
131.0471 29.6 1
133.0629 436.6 16
133.0992 637.1 24
135.0799 1556.4 60
135.1173 13006.2 504
137.1312 120 4
141.0672 81.2 3
143.0854 47.5 1
144.0563 77.1 2
145.0651 1122.4 43
147.0804 4962.6 192
147.1165 1853.2 71
148.0846 138.9 5
149.1327 3225.5 125
151.0734 72.1 2
152.118 94 3
158.0707 64.9 2
159.0799 1883.1 73
161.0957 410.1 15
161.133 2276.3 88
161.1926 121 4
165.0897 81.1 3
165.1256 202.4 7
168.1467 217.3 8
171.0824 241 9
173.0963 5693.9 220
175.1097 122.5 4
177.092 323 12
179.1441 2669.5 103
185.0953 210.2 8
187.1116 1620.2 62
199.1126 743.9 28
201.124 40 1
205.1257 162.9 6
211.15 108.1 4
213.1266 474.5 18
215.1405 337.6 13
227.1387 48.7 1
229.1548 80.6 3
241.1573 139.4 5
243.1717 112.1 4
251.1786 449.9 17
269.1911 3337 129
270.1935 200.1 7
287.2009 4905.6 190
//
