ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_FB57
RECORD_TITLE: Testosterone; 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 1095

CH$NAME: Testosterone
CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.2089
CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS 58-22-0
CH$LINK: CHEBI 17347
CH$LINK: KEGG D00075
CH$LINK: LIPIDMAPS LMST02020002
CH$LINK: PUBCHEM CID:6013
CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N
CH$LINK: CHEMSPIDER 5791

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1312
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min
AC$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$FOCUSED_ION: BASE_PEAK 289.2168
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 224368
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$SPLASH: splash10-0a4j-9500000000-186721bf9a37eb8f5dce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.038 C6H5+ 1 77.0386 -7.1
  79.0539 C6H7+ 1 79.0542 -3.73
  80.0602 C6H8+ 1 80.0621 -22.94
  81.0695 C6H9+ 1 81.0699 -4.66
  83.0497 C5H7O+ 1 83.0491 7.04
  91.0542 C7H7+ 1 91.0542 -0.73
  92.06 C7H8+ 1 92.0621 -22.41
  93.0692 C7H9+ 1 93.0699 -7.32
  94.0392 C6H6O+ 1 94.0413 -22.59
  95.0848 C7H11+ 1 95.0855 -8.04
  97.0644 C6H9O+ 1 97.0648 -3.66
  103.0524 C8H7+ 1 103.0542 -17.84
  104.0606 C8H8+ 1 104.0621 -13.56
  105.0691 C8H9+ 1 105.0699 -7.82
  107.0503 C7H7O+ 1 107.0491 10.83
  107.0858 C8H11+ 1 107.0855 2.3
  108.0561 C7H8O+ 1 108.057 -8.26
  109.0645 C7H9O+ 1 109.0648 -2.97
  117.0681 C9H9+ 1 117.0699 -15.01
  119.0849 C9H11+ 1 119.0855 -4.97
  121.0645 C8H9O+ 1 121.0648 -2.12
  121.1 C9H13+ 1 121.1012 -9.53
  123.0803 C8H11O+ 1 123.0804 -0.91
  128.0612 C10H8+ 1 128.0621 -6.58
  129.069 C10H9+ 1 129.0699 -6.78
  130.0783 C10H10+ 1 130.0777 4.62
  131.0855 C10H11+ 1 131.0855 -0.06
  133.1004 C10H13+ 1 133.1012 -6.14
  142.0771 C11H10+ 1 142.0777 -3.91
  143.0853 C11H11+ 1 143.0855 -1.89
  144.0933 C11H12+ 1 144.0934 -0.24
  145.1024 C11H13+ 1 145.1012 8.66
  147.1153 C11H15+ 1 147.1168 -10.46
  149.0934 C10H13O+ 1 149.0961 -17.75
  155.084 C12H11+ 1 155.0855 -9.75
  158.1097 C12H14+ 1 158.109 4.61
  161.1303 C12H17+ 1 161.1325 -13.6
  165.0682 C13H9+ 1 165.0699 -10.43
  167.0835 C13H11+ 1 167.0855 -12.38
  171.1161 C13H15+ 1 171.1168 -4.05
  177.1287 C12H17O+ 1 177.1274 7.37
  179.085 C14H11+ 1 179.0855 -3.21
  184.1203 C14H16+ 1 184.1247 -23.9
  185.1297 C14H17+ 1 185.1325 -15.22
  189.1287 C13H17O+ 1 189.1274 6.95
  197.131 C15H17+ 1 197.1325 -7.25
  201.1636 C15H21+ 1 201.1638 -0.8
  211.1444 C16H19+ 1 211.1481 -17.56
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.038 1326.4 87
  79.0539 7141.5 473
  80.0602 229.1 15
  81.0695 5124.4 339
  83.0497 1227.6 81
  91.0542 3934.2 260
  92.06 158.5 10
  93.0692 1464.2 97
  94.0392 145.3 9
  95.0848 634.8 42
  97.0644 15070 999
  103.0524 54.1 3
  104.0606 61.3 4
  105.0691 1840.4 122
  107.0503 34.7 2
  107.0858 149.1 9
  108.0561 79.1 5
  109.0645 13644.7 904
  117.0681 322.5 21
  119.0849 736 48
  121.0645 266.7 17
  121.1 148.4 9
  123.0803 1023.3 67
  128.0612 87.1 5
  129.069 481 31
  130.0783 208.5 13
  131.0855 551.9 36
  133.1004 266.9 17
  142.0771 214.1 14
  143.0853 512.6 33
  144.0933 99 6
  145.1024 95 6
  147.1153 225.9 14
  149.0934 145.8 9
  155.084 313.8 20
  158.1097 348.2 23
  161.1303 75.2 4
  165.0682 126.2 8
  167.0835 115.2 7
  171.1161 391.1 25
  177.1287 46.2 3
  179.085 101.6 6
  184.1203 74 4
  185.1297 154.3 10
  189.1287 61.3 4
  197.131 36.6 2
  201.1636 146.1 9
  211.1444 57.9 3
//