ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_1273
RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1522
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$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 93832
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$SPLASH: splash10-00di-3900000000-772f314e79b11412aa77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -2.09
  79.0539 C6H7+ 1 79.0542 -4.17
  81.0698 C6H9+ 1 81.0699 -1.42
  91.055 C7H7+ 1 91.0542 8.78
  93.0698 C7H9+ 1 93.0699 -1.16
  95.0852 C7H11+ 1 95.0855 -3.93
  103.0519 C8H7+ 1 103.0542 -22.69
  105.069 C8H9+ 1 105.0699 -8.79
  107.0478 C7H7O+ 1 107.0491 -12.52
  107.0853 C8H11+ 1 107.0855 -1.74
  109.1007 C8H13+ 1 109.1012 -3.97
  117.0698 C9H9+ 1 117.0699 -0.97
  119.0844 C9H11+ 1 119.0855 -9.72
  121.0646 C8H9O+ 1 121.0648 -1.72
  123.117 C9H15+ 1 123.1168 1.15
  127.052 C10H7+ 1 127.0542 -17.69
  128.0601 C10H8+ 1 128.0621 -14.92
  130.078 C10H10+ 1 130.0777 2.28
  133.0634 C9H9O+ 1 133.0648 -10.13
  133.1014 C10H13+ 1 133.1012 1.86
  135.0784 C9H11O+ 1 135.0804 -14.91
  135.1165 C10H15+ 1 135.1168 -2.06
  145.0656 C10H9O+ 1 145.0648 5.85
  145.1018 C11H13+ 1 145.1012 4.16
  146.0731 C10H10O+ 1 146.0726 3.33
  147.08 C10H11O+ 1 147.0804 -2.74
  147.1136 C11H15+ 1 147.1168 -21.74
  149.1312 C11H17+ 1 149.1325 -8.25
  155.0859 C12H11+ 1 155.0855 2.09
  158.074 C11H10O+ 1 158.0726 8.95
  159.0804 C11H11O+ 1 159.0804 0.03
  161.0964 C11H13O+ 1 161.0961 2.03
  161.1323 C12H17+ 1 161.1325 -1.01
  173.0963 C12H13O+ 1 173.0961 0.98
  174.1002 C12H14O+ 1 174.1039 -21.15
  187.1114 C13H15O+ 1 187.1117 -1.73
  211.1472 C16H19+ 1 211.1481 -4.34
  213.1249 C15H17O+ 1 213.1274 -11.52
  227.1461 C16H19O+ 1 227.143 13.67
  269.1869 C19H25O+ 1 269.19 -11.48
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  77.0384 1252.9 145
  79.0539 1167.6 135
  81.0698 724.3 83
  91.055 1582.3 183
  93.0698 1538.8 178
  95.0852 352.1 40
  103.0519 46.8 5
  105.069 582.9 67
  107.0478 140.6 16
  107.0853 811.3 94
  109.1007 435.2 50
  117.0698 274.8 31
  119.0844 507 58
  121.0646 8620.9 999
  123.117 109 12
  127.052 212.3 24
  128.0601 70 8
  130.078 106.4 12
  133.0634 267.4 30
  133.1014 217.2 25
  135.0784 469.9 54
  135.1165 663.7 76
  145.0656 80.7 9
  145.1018 349.3 40
  146.0731 56.4 6
  147.08 385 44
  147.1136 441 51
  149.1312 274 31
  155.0859 305.6 35
  158.074 88.3 10
  159.0804 399.9 46
  161.0964 205.5 23
  161.1323 180.5 20
  173.0963 1087.8 126
  174.1002 160.5 18
  187.1114 490.5 56
  211.1472 21.8 2
  213.1249 147.1 17
  227.1461 209.6 24
  269.1869 92.8 10
//