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MassBank Record: MSBNK-Antwerp_Univ-METOX_N103511_E098

1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_E098
RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1126
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min
AC$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 112328
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$SPLASH: splash10-00di-0900000000-92608ab11ecf78422ea5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.039 C6H5+ 1 77.0386 5.65
  79.0556 C6H7+ 1 79.0542 16.76
  81.0686 C6H9+ 1 81.0699 -15.75
  91.0538 C7H7+ 1 91.0542 -4.72
  93.069 C7H9+ 1 93.0699 -9.63
  95.0851 C7H11+ 1 95.0855 -4.1
  105.0709 C8H9+ 1 105.0699 9.83
  107.0857 C8H11+ 1 107.0855 1.21
  109.1036 C8H13+ 1 109.1012 22.36
  119.0848 C9H11+ 1 119.0855 -6.09
  121.0649 C8H9O+ 1 121.0648 0.57
  123.1153 C9H15+ 1 123.1168 -12.78
  129.071 C10H9+ 1 129.0699 8.71
  131.0854 C10H11+ 1 131.0855 -1.14
  133.0636 C9H9O+ 1 133.0648 -8.59
  133.0985 C10H13+ 1 133.1012 -19.86
  135.0812 C9H11O+ 1 135.0804 5.45
  135.1167 C10H15+ 1 135.1168 -1.02
  144.0565 C10H8O+ 1 144.057 -3.16
  145.0642 C10H9O+ 1 145.0648 -4.34
  147.08 C10H11O+ 1 147.0804 -2.72
  147.1186 C11H15+ 1 147.1168 12.09
  149.133 C11H17+ 1 149.1325 3.58
  155.085 C12H11+ 1 155.0855 -3.58
  158.0705 C11H10O+ 1 158.0726 -13.58
  159.0814 C11H11O+ 1 159.0804 6.29
  159.117 C12H15+ 1 159.1168 0.83
  161.0971 C11H13O+ 1 161.0961 6.25
  161.1316 C12H17+ 1 161.1325 -5.44
  173.0959 C12H13O+ 1 173.0961 -1.05
  175.108 C12H15O+ 1 175.1117 -21.42
  187.1116 C13H15O+ 1 187.1117 -0.72
  187.1461 C14H19+ 1 187.1481 -10.96
  199.1123 C14H15O+ 1 199.1117 2.63
  213.1244 C15H17O+ 1 213.1274 -14.04
  227.1401 C16H19O+ 1 227.143 -12.77
  269.1961 C19H25O+ 1 269.19 22.57
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  77.039 240.6 26
  79.0556 305 34
  81.0686 454.8 50
  91.0538 411 46
  93.069 782.5 87
  95.0851 244.5 27
  105.0709 294.3 32
  107.0857 109 12
  109.1036 286 32
  119.0848 387.1 43
  121.0649 8921.3 999
  123.1153 95.1 10
  129.071 67.2 7
  131.0854 108.2 12
  133.0636 400 44
  133.0985 245.4 27
  135.0812 897.5 100
  135.1167 3340.9 374
  144.0565 116.3 13
  145.0642 82.7 9
  147.08 976.6 109
  147.1186 308 34
  149.133 1638.6 183
  155.085 85.7 9
  158.0705 63.8 7
  159.0814 1382 154
  159.117 168.4 18
  161.0971 137.5 15
  161.1316 858.6 96
  173.0959 2341.3 262
  175.108 83.2 9
  187.1116 506 56
  187.1461 228.3 25
  199.1123 198.9 22
  213.1244 318 35
  227.1401 112 12
  269.1961 1346.4 150
//

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