ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_F638
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1405
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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$FOCUSED_ION: BASE_PEAK 289.2166
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 343275
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$SPLASH: splash10-052s-7790000000-722fb2fda91d7af31a00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0375 C6H5+ 1 77.0386 -13.77
  79.0527 C6H7+ 1 79.0542 -18.73
  81.0703 C6H9+ 1 81.0699 5.27
  83.0485 C5H7O+ 1 83.0491 -7.49
  91.0544 C7H7+ 1 91.0542 1.72
  93.0693 C7H9+ 1 93.0699 -5.77
  95.0848 C7H11+ 1 95.0855 -7.41
  97.0646 C6H9O+ 1 97.0648 -2.13
  105.0694 C8H9+ 1 105.0699 -4.16
  107.085 C8H11+ 1 107.0855 -4.59
  109.0643 C7H9O+ 1 109.0648 -4.69
  119.0874 C9H11+ 1 119.0855 16.1
  121.0652 C8H9O+ 1 121.0648 3.42
  121.1006 C9H13+ 1 121.1012 -4.76
  123.0793 C8H11O+ 1 123.0804 -8.9
  129.067 C10H9+ 1 129.0699 -22.62
  131.0868 C10H11+ 1 131.0855 9.46
  133.1007 C10H13+ 1 133.1012 -3.8
  135.1174 C10H15+ 1 135.1168 3.91
  143.0853 C11H11+ 1 143.0855 -1.34
  145.101 C11H13+ 1 145.1012 -1.28
  147.0803 C10H11O+ 1 147.0804 -1.24
  147.1161 C11H15+ 1 147.1168 -5.05
  149.1306 C11H17+ 1 149.1325 -12.87
  153.1269 C10H17O+ 1 153.1274 -3.41
  157.0979 C12H13+ 1 157.1012 -20.95
  159.1165 C12H15+ 1 159.1168 -2.27
  161.0952 C11H13O+ 1 161.0961 -5.48
  161.1328 C12H17+ 1 161.1325 2.18
  163.1135 C11H15O+ 1 163.1117 10.51
  163.1483 C12H19+ 1 163.1481 1.31
  167.1043 C10H15O2+ 1 167.1067 -14.28
  171.1174 C13H15+ 1 171.1168 3.46
  175.1467 C13H19+ 1 175.1481 -8.34
  177.1245 C12H17O+ 1 177.1274 -16.25
  181.0989 C14H13+ 1 181.1012 -12.55
  183.1142 C14H15+ 1 183.1168 -14.22
  186.1434 C14H18+ 1 186.1403 16.48
  187.1128 C13H15O+ 1 187.1117 5.65
  187.1483 C14H19+ 1 187.1481 0.77
  189.1265 C13H17O+ 1 189.1274 -4.96
  189.1642 C14H21+ 1 189.1638 2.2
  191.1439 C13H19O+ 1 191.143 4.55
  192.1461 C13H20O+ 1 192.1509 -24.73
  197.1329 C15H17+ 1 197.1325 2.05
  199.1494 C15H19+ 1 199.1481 6.52
  201.1628 C15H21+ 1 201.1638 -4.75
  203.1407 C14H19O+ 1 203.143 -11.29
  211.1486 C16H19+ 1 211.1481 2.24
  213.1622 C16H21+ 1 213.1638 -7.59
  215.1444 C15H19O+ 1 215.143 6.53
  219.1761 C15H23O+ 1 219.1743 7.85
  223.1486 C17H19+ 1 223.1481 2.04
  225.1624 C17H21+ 1 225.1638 -6.03
  227.1814 C17H23+ 1 227.1794 8.68
  243.1718 C17H23O+ 1 243.1743 -10.27
  243.2112 C18H27+ 1 243.2107 2.04
  253.1943 C19H25+ 1 253.1951 -3.24
  254.2013 C19H26+ 1 254.2029 -6.29
  271.2063 C19H27O+ 1 271.2056 2.58
  272.2103 C19H28O+ 1 272.2135 -11.73
  289.2162 C19H29O2+ 1 289.2162 -0.14
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  77.0375 172.6 6
  79.0527 786.1 31
  81.0703 745.8 30
  83.0485 1444.5 58
  91.0544 372.6 15
  93.0693 560.3 22
  95.0848 991.2 39
  97.0646 22760 916
  105.0694 494.1 19
  107.085 129.6 5
  109.0643 16906.7 680
  119.0874 48.3 1
  121.0652 254.2 10
  121.1006 712.3 28
  123.0793 1042.8 41
  129.067 128.5 5
  131.0868 140.2 5
  133.1007 443.3 17
  135.1174 708.6 28
  143.0853 352.4 14
  145.101 732.1 29
  147.0803 58.2 2
  147.1161 308.2 12
  149.1306 281.6 11
  153.1269 151.1 6
  157.0979 122.1 4
  159.1165 588 23
  161.0952 90.1 3
  161.1328 460.1 18
  163.1135 69.1 2
  163.1483 59.1 2
  167.1043 168.6 6
  171.1174 404 16
  175.1467 469.1 18
  177.1245 36.7 1
  181.0989 118.4 4
  183.1142 143.1 5
  186.1434 256.9 10
  187.1128 126.9 5
  187.1483 616.1 24
  189.1265 33.1 1
  189.1642 259.3 10
  191.1439 91.8 3
  192.1461 81.8 3
  197.1329 912.3 36
  199.1494 268.9 10
  201.1628 427.4 17
  203.1407 84 3
  211.1486 738.9 29
  213.1622 1096.7 44
  215.1444 274.9 11
  219.1761 316.5 12
  223.1486 37.8 1
  225.1624 349.2 14
  227.1814 56.6 2
  243.1718 147 5
  243.2112 34.1 1
  253.1943 2121.3 85
  254.2013 320.8 12
  271.2063 3184.5 128
  272.2103 376.3 15
  289.2162 24805.6 999
//