ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_EF88
RECORD_TITLE: 1-Dehydrotestosterone; 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 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 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1185
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 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$FOCUSED_ION: BASE_PEAK 287.201
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 359709
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: splash10-00di-2900000000-d24672f884cacd9307b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0388 C6H5+ 1 77.0386 3.23
79.0542 C6H7+ 1 79.0542 0.24
81.07 C6H9+ 1 81.0699 1.93
83.0484 C5H7O+ 1 83.0491 -9.14
85.0633 C5H9O+ 1 85.0648 -17.37
91.054 C7H7+ 1 91.0542 -2.73
93.0698 C7H9+ 1 93.0699 -1.05
95.0855 C7H11+ 1 95.0855 -0.45
97.0643 C6H9O+ 1 97.0648 -4.6
105.0693 C8H9+ 1 105.0699 -5.8
107.0852 C8H11+ 1 107.0855 -3.42
109.0651 C7H9O+ 1 109.0648 2.82
109.101 C8H13+ 1 109.1012 -1.42
117.0695 C9H9+ 1 117.0699 -3.54
119.0855 C9H11+ 1 119.0855 0.01
121.0648 C8H9O+ 1 121.0648 -0.22
127.0558 C10H7+ 1 127.0542 12.21
130.0788 C10H10+ 1 130.0777 8.63
131.0478 C9H7O+ 1 131.0491 -9.89
132.0586 C9H8O+ 1 132.057 12.66
133.0623 C9H9O+ 1 133.0648 -18.62
133.1004 C10H13+ 1 133.1012 -5.75
135.0791 C9H11O+ 1 135.0804 -10.01
135.117 C10H15+ 1 135.1168 0.93
137.1304 C10H17+ 1 137.1325 -15
141.0709 C11H9+ 1 141.0699 6.93
144.0591 C10H8O+ 1 144.057 15.01
144.0902 C11H12+ 1 144.0934 -21.94
145.0633 C10H9O+ 1 145.0648 -10.18
145.1011 C11H13+ 1 145.1012 -0.57
146.0704 C10H10O+ 1 146.0726 -15.42
147.0813 C10H11O+ 1 147.0804 5.84
147.1158 C11H15+ 1 147.1168 -7.06
149.1321 C11H17+ 1 149.1325 -2.77
151.1097 C10H15O+ 1 151.1117 -13.53
155.0857 C12H11+ 1 155.0855 0.94
158.0724 C11H10O+ 1 158.0726 -1.57
159.0812 C11H11O+ 1 159.0804 4.75
159.1179 C12H15+ 1 159.1168 6.63
161.0975 C11H13O+ 1 161.0961 8.97
161.1324 C12H17+ 1 161.1325 -0.42
167.1437 C11H19O+ 1 167.143 4.22
171.0778 C12H11O+ 1 171.0804 -15.7
172.0878 C12H12O+ 1 172.0883 -2.58
173.0956 C12H13O+ 1 173.0961 -2.56
175.1102 C12H15O+ 1 175.1117 -8.8
177.0899 C11H13O2+ 1 177.091 -6.13
179.1422 C12H19O+ 1 179.143 -4.87
184.0913 C13H12O+ 1 184.0883 16.24
187.1137 C13H15O+ 1 187.1117 10.46
199.1115 C14H15O+ 1 199.1117 -1.26
201.1274 C14H17O+ 1 201.1274 -0.18
213.1275 C15H17O+ 1 213.1274 0.48
215.1427 C15H19O+ 1 215.143 -1.46
269.1919 C19H25O+ 1 269.19 7.19
287.2014 C19H27O2+ 1 287.2006 2.98
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
77.0388 2337.7 63
79.0542 2315.1 62
81.07 1743.4 47
83.0484 139.2 3
85.0633 257.5 6
91.054 1964 53
93.0698 5085.3 137
95.0855 2368.3 64
97.0643 475.8 12
105.0693 2602.9 70
107.0852 3222.2 87
109.0651 264.7 7
109.101 1227 33
117.0695 366.5 9
119.0855 822.9 22
121.0648 36922.4 999
127.0558 97.8 2
130.0788 114.6 3
131.0478 214.2 5
132.0586 209.5 5
133.0623 698.9 18
133.1004 1121.6 30
135.0791 1350 36
135.117 6859.3 185
137.1304 99.4 2
141.0709 40.3 1
144.0591 68.5 1
144.0902 48.7 1
145.0633 625.3 16
145.1011 666.4 18
146.0704 62.5 1
147.0813 2933.8 79
147.1158 958 25
149.1321 1679 45
151.1097 264.7 7
155.0857 406.6 11
158.0724 431 11
159.0812 1155.7 31
159.1179 266 7
161.0975 412.8 11
161.1324 1094.3 29
167.1437 158.3 4
171.0778 405 10
172.0878 66.6 1
173.0956 4509.3 122
175.1102 269.3 7
177.0899 262 7
179.1422 874 23
184.0913 137.7 3
187.1137 640 17
199.1115 334.9 9
201.1274 243.8 6
213.1275 274.5 7
215.1427 242.6 6
269.1919 424.2 11
287.2014 261 7
//
