ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_EF88
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1328
AC$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$FOCUSED_ION: BASE_PEAK 289.2172
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 292959
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$SPLASH: splash10-052b-9810000000-5471f3e8a878ef8e456f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.9
  79.0546 C6H7+ 1 79.0542 4.71
  81.0704 C6H9+ 1 81.0699 6.55
  83.0495 C5H7O+ 1 83.0491 4.12
  91.0539 C7H7+ 1 91.0542 -3.92
  93.0704 C7H9+ 1 93.0699 5.5
  95.0862 C7H11+ 1 95.0855 6.96
  97.0653 C6H9O+ 1 97.0648 5.55
  105.0699 C8H9+ 1 105.0699 0.15
  107.0857 C8H11+ 1 107.0855 1.52
  108.0572 C7H8O+ 1 108.057 2.28
  109.0652 C7H9O+ 1 109.0648 3.35
  117.0703 C9H9+ 1 117.0699 3.96
  119.0868 C9H11+ 1 119.0855 10.48
  121.0649 C8H9O+ 1 121.0648 0.7
  121.1016 C9H13+ 1 121.1012 3.58
  123.0804 C8H11O+ 1 123.0804 -0.12
  128.0609 C10H8+ 1 128.0621 -9.14
  131.085 C10H11+ 1 131.0855 -3.82
  133.1014 C10H13+ 1 133.1012 1.72
  137.098 C9H13O+ 1 137.0961 14.04
  139.1118 C9H15O+ 1 139.1117 0.69
  142.0785 C11H10+ 1 142.0777 5.48
  143.089 C11H11+ 1 143.0855 24.24
  145.1012 C11H13+ 1 145.1012 0.44
  147.0797 C10H11O+ 1 147.0804 -5.09
  147.1156 C11H15+ 1 147.1168 -8.65
  149.095 C10H13O+ 1 149.0961 -7.3
  149.1333 C11H17+ 1 149.1325 5.47
  150.1009 C10H14O+ 1 150.1039 -20.23
  155.0869 C12H11+ 1 155.0855 8.81
  157.1021 C12H13+ 1 157.1012 5.8
  158.1089 C12H14+ 1 158.109 -0.4
  159.0792 C11H11O+ 1 159.0804 -8.05
  159.113 C12H15+ 1 159.1168 -23.81
  161.0965 C11H13O+ 1 161.0961 2.81
  161.1313 C12H17+ 1 161.1325 -7.42
  163.1105 C11H15O+ 1 163.1117 -7.49
  163.1501 C12H19+ 1 163.1481 12.39
  167.1092 C10H15O2+ 1 167.1067 15.32
  167.1461 C11H19O+ 1 167.143 18.27
  169.1011 C13H13+ 1 169.1012 -0.23
  170.1083 C13H14+ 1 170.109 -4.24
  172.128 C13H16+ 1 172.1247 19.46
  173.134 C13H17+ 1 173.1325 8.55
  175.1104 C12H15O+ 1 175.1117 -7.69
  175.1489 C13H19+ 1 175.1481 4.16
  177.1267 C12H17O+ 1 177.1274 -4.09
  182.1064 C14H14+ 1 182.109 -14.55
  183.1168 C14H15+ 1 183.1168 0.08
  185.1314 C14H17+ 1 185.1325 -6.03
  187.1482 C14H19+ 1 187.1481 0.27
  189.1279 C13H17O+ 1 189.1274 2.5
  189.1641 C14H21+ 1 189.1638 1.94
  193.1581 C13H21O+ 1 193.1587 -3.28
  197.1295 C15H17+ 1 197.1325 -14.93
  199.1468 C15H19+ 1 199.1481 -6.53
  201.1639 C15H21+ 1 201.1638 0.4
  203.1421 C14H19O+ 1 203.143 -4.45
  211.1488 C16H19+ 1 211.1481 3.39
  212.1518 C16H20+ 1 212.156 -19.68
  213.1618 C16H21+ 1 213.1638 -9.07
  227.1819 C17H23+ 1 227.1794 10.93
  245.1839 C17H25O+ 1 245.19 -24.87
  253.195 C19H25+ 1 253.1951 -0.16
  271.205 C19H27O+ 1 271.2056 -2.43
  289.2164 C19H29O2+ 1 289.2162 0.64
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  77.0387 325.3 10
  79.0546 1440.4 46
  81.0704 2123.1 68
  83.0495 1012.2 32
  91.0539 495.1 15
  93.0704 764.5 24
  95.0862 1334 42
  97.0653 31155.8 999
  105.0699 646.5 20
  107.0857 1195.4 38
  108.0572 112.7 3
  109.0652 22096.4 708
  117.0703 595.5 19
  119.0868 791.3 25
  121.0649 101.5 3
  121.1016 306.7 9
  123.0804 1719.6 55
  128.0609 60.3 1
  131.085 239 7
  133.1014 599.4 19
  137.098 250.4 8
  139.1118 74.3 2
  142.0785 154.1 4
  143.089 138.4 4
  145.1012 899.5 28
  147.0797 70.3 2
  147.1156 833.1 26
  149.095 228.4 7
  149.1333 75 2
  150.1009 71.3 2
  155.0869 288.1 9
  157.1021 399.1 12
  158.1089 59.5 1
  159.0792 117.7 3
  159.113 81.3 2
  161.0965 58.3 1
  161.1313 123.1 3
  163.1105 54 1
  163.1501 262 8
  167.1092 63.8 2
  167.1461 38.4 1
  169.1011 239.8 7
  170.1083 82 2
  172.128 117.4 3
  173.134 167.4 5
  175.1104 71.4 2
  175.1489 475.9 15
  177.1267 150.5 4
  182.1064 106 3
  183.1168 417.6 13
  185.1314 250.6 8
  187.1482 599.6 19
  189.1279 165.1 5
  189.1641 376.3 12
  193.1581 56.9 1
  197.1295 101.8 3
  199.1468 246.8 7
  201.1639 68 2
  203.1421 77.4 2
  211.1488 502.8 16
  212.1518 111 3
  213.1618 278.1 8
  227.1819 215.5 6
  245.1839 103.6 3
  253.195 829.1 26
  271.205 755.1 24
  289.2164 2719 87
//