ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_FB57
RECORD_TITLE: 1-Dehydrotestosterone; 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 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 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1379
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 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$FOCUSED_ION: BASE_PEAK 287.2012
MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 274058
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: splash10-00fu-9800000000-3cd649c0e1581da77cab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0507 C4H7O+ 1 71.0491 22.3
77.0389 C6H5+ 1 77.0386 3.97
78.0463 C6H6+ 1 78.0464 -0.99
79.0544 C6H7+ 1 79.0542 1.75
81.07 C6H9+ 1 81.0699 1.21
83.0487 C5H7O+ 1 83.0491 -5.91
85.065 C5H9O+ 1 85.0648 2.02
91.0541 C7H7+ 1 91.0542 -1.86
93.0698 C7H9+ 1 93.0699 -0.58
95.0499 C6H7O+ 1 95.0491 7.62
95.0855 C7H11+ 1 95.0855 -0.39
97.0634 C6H9O+ 1 97.0648 -14.54
103.0543 C8H7+ 1 103.0542 0.97
104.0614 C8H8+ 1 104.0621 -5.83
105.0692 C8H9+ 1 105.0699 -6.33
107.0469 C7H7O+ 1 107.0491 -21.39
107.0854 C8H11+ 1 107.0855 -1.42
108.0569 C7H8O+ 1 108.057 -0.51
109.063 C7H9O+ 1 109.0648 -16.29
109.1016 C8H13+ 1 109.1012 3.47
115.0539 C9H7+ 1 115.0542 -2.94
117.0703 C9H9+ 1 117.0699 3.47
118.0753 C9H10+ 1 118.0777 -20.74
119.0484 C8H7O+ 1 119.0491 -6.48
119.086 C9H11+ 1 119.0855 3.65
120.057 C8H8O+ 1 120.057 0.39
121.0648 C8H9O+ 1 121.0648 0.47
127.0527 C10H7+ 1 127.0542 -11.72
128.0613 C10H8+ 1 128.0621 -5.53
129.0691 C10H9+ 1 129.0699 -6.2
130.0779 C10H10+ 1 130.0777 1.75
131.0478 C9H7O+ 1 131.0491 -10.38
131.0863 C10H11+ 1 131.0855 6.18
132.0567 C9H8O+ 1 132.057 -1.77
133.1018 C10H13+ 1 133.1012 4.8
135.0792 C9H11O+ 1 135.0804 -9.34
135.1192 C10H15+ 1 135.1168 17.28
137.1327 C10H17+ 1 137.1325 1.49
141.0691 C11H9+ 1 141.0699 -5.59
143.0868 C11H11+ 1 143.0855 9.23
144.0535 C10H8O+ 1 144.057 -24.01
145.0657 C10H9O+ 1 145.0648 6.48
145.1016 C11H13+ 1 145.1012 3.17
146.0723 C10H10O+ 1 146.0726 -2.11
147.0815 C10H11O+ 1 147.0804 7.08
147.1145 C11H15+ 1 147.1168 -15.58
155.0875 C12H11+ 1 155.0855 12.43
157.0614 C11H9O+ 1 157.0648 -21.82
157.0975 C12H13+ 1 157.1012 -23.71
158.0719 C11H10O+ 1 158.0726 -4.52
159.0808 C11H11O+ 1 159.0804 2
166.0783 C13H10+ 1 166.0777 3.4
173.0958 C12H13O+ 1 173.0961 -1.92
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
71.0507 59.1 3
77.0389 13994.3 776
78.0463 371.4 20
79.0544 2722.7 151
81.07 2246.3 124
83.0487 176.5 9
85.065 52.2 2
91.0541 11531.1 639
93.0698 5587.5 310
95.0499 150.3 8
95.0855 1918.5 106
97.0634 60.2 3
103.0543 2445.1 135
104.0614 97 5
105.0692 2984.3 165
107.0469 212.2 11
107.0854 966.8 53
108.0569 111.4 6
109.063 145.5 8
109.1016 276.9 15
115.0539 489.2 27
117.0703 353.2 19
118.0753 95.3 5
119.0484 162.7 9
119.086 1157.6 64
120.057 110.2 6
121.0648 18001.3 999
127.0527 247.8 13
128.0613 133.1 7
129.0691 133.5 7
130.0779 33.5 1
131.0478 420.2 23
131.0863 157.1 8
132.0567 825.2 45
133.1018 270.7 15
135.0792 202.3 11
135.1192 564.1 31
137.1327 95.5 5
141.0691 300.9 16
143.0868 141.8 7
144.0535 51.5 2
145.0657 486.9 27
145.1016 343.1 19
146.0723 354.5 19
147.0815 920.8 51
147.1145 246.1 13
155.0875 208 11
157.0614 58.2 3
157.0975 61.9 3
158.0719 792.5 43
159.0808 317.1 17
166.0783 92.9 5
173.0958 185.1 10
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