ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_A098
RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+
DATE: 2022.04.08
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 70-774
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 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 269.19
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 79887
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: splash10-002f-9600000000-bbcb32a49c15e36bbb82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.039 C6H5+ 1 77.0386 5.35
78.0476 C6H6+ 1 78.0464 14.95
79.0552 C6H7+ 1 79.0542 12.44
81.0695 C6H9+ 1 81.0699 -4.58
91.0542 C7H7+ 1 91.0542 -0.15
93.0701 C7H9+ 1 93.0699 2.56
95.086 C7H11+ 1 95.0855 4.55
103.0545 C8H7+ 1 103.0542 2.55
105.0684 C8H9+ 1 105.0699 -14.4
107.0848 C8H11+ 1 107.0855 -6.55
109.1022 C8H13+ 1 109.1012 9.65
115.0523 C9H7+ 1 115.0542 -16.44
119.0852 C9H11+ 1 119.0855 -3.13
121.0646 C8H9O+ 1 121.0648 -1.44
128.0609 C10H8+ 1 128.0621 -9.29
130.0763 C10H10+ 1 130.0777 -11.04
131.0469 C9H7O+ 1 131.0491 -17.38
131.0861 C10H11+ 1 131.0855 4.07
133.0981 C10H13+ 1 133.1012 -23.44
135.078 C9H11O+ 1 135.0804 -17.96
141.0701 C11H9+ 1 141.0699 1.45
144.0553 C10H8O+ 1 144.057 -11.31
145.0645 C10H9O+ 1 145.0648 -2.23
145.0987 C11H13+ 1 145.1012 -17.23
146.0739 C10H10O+ 1 146.0726 8.75
147.0772 C10H11O+ 1 147.0804 -21.95
155.0861 C12H11+ 1 155.0855 3.84
157.064 C11H9O+ 1 157.0648 -5
157.1009 C12H13+ 1 157.1012 -1.92
158.0724 C11H10O+ 1 158.0726 -1.49
159.0789 C11H11O+ 1 159.0804 -9.66
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.039 4924.2 999
78.0476 347.2 70
79.0552 1036 210
81.0695 601.5 122
91.0542 4439.1 900
93.0701 1524.4 309
95.086 104 21
103.0545 697.2 141
105.0684 851.8 172
107.0848 405.8 82
109.1022 34.9 7
115.0523 807.4 163
119.0852 123.4 25
121.0646 2748.5 557
128.0609 323.1 65
130.0763 321.3 65
131.0469 42.6 8
131.0861 69.1 14
133.0981 68.1 13
135.078 43.5 8
141.0701 105.8 21
144.0553 314.3 63
145.0645 144.7 29
145.0987 314.2 63
146.0739 78 15
147.0772 131 26
155.0861 70.6 14
157.064 336.7 68
157.1009 48 9
158.0724 432.7 87
159.0789 513.9 104
//
