ACCESSION: MSBNK-UFZ-WANA049413D9F1PH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.208930136
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
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
CH$LINK: COMPTOX DTXSID8022371

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min

MS$FOCUSED_ION: BASE_PEAK 289.2163
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 27703704
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 3.11.2

PK$SPLASH: splash10-052b-7910000000-733715520b44c92511e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.41
  69.0696 C5H9+ 1 69.0699 -4.5
  79.0541 C6H7+ 1 79.0542 -2.05
  81.0697 C6H9+ 1 81.0699 -2.53
  83.0489 C5H7O+ 1 83.0491 -2.33
  83.0856 C6H11+ 1 83.0855 0.32
  91.0541 C7H7+ 1 91.0542 -1.22
  93.0697 C7H9+ 1 93.0699 -1.71
  95.0854 C7H11+ 1 95.0855 -1.46
  97.0646 C6H9O+ 1 97.0648 -1.92
  105.0697 C8H9+ 1 105.0699 -2.1
  107.0493 C7H7O+ 1 107.0491 1.5
  107.0853 C8H11+ 1 107.0855 -1.85
  109.0645 C7H9O+ 1 109.0648 -2.38
  111.0802 C7H11O+ 1 111.0804 -2.13
  119.0852 C9H11+ 1 119.0855 -2.38
  121.0646 C8H9O+ 1 121.0648 -1.52
  121.1009 C9H13+ 1 121.1012 -2.09
  123.0802 C8H11O+ 1 123.0804 -2.31
  129.0696 C10H9+ 1 129.0699 -1.99
  131.0852 C10H11+ 1 131.0855 -2.42
  133.1009 C10H13+ 1 133.1012 -1.81
  135.0805 C9H11O+ 1 135.0804 0.77
  135.1166 C10H15+ 1 135.1168 -2.01
  137.0959 C9H13O+ 1 137.0961 -1.59
  143.0852 C11H11+ 1 143.0855 -2.59
  145.1009 C11H13+ 1 145.1012 -2.24
  147.1165 C11H15+ 1 147.1168 -2
  149.0957 C10H13O+ 1 149.0961 -2.54
  149.1322 C11H17+ 1 149.1325 -2.08
  151.1114 C10H15O+ 1 151.1117 -2.31
  157.1009 C12H13+ 1 157.1012 -2.05
  159.1165 C12H15+ 1 159.1168 -2.13
  161.0961 C11H13O+ 1 161.0961 0.02
  161.1321 C12H17+ 1 161.1325 -2.11
  163.1114 C11H15O+ 1 163.1117 -2.23
  163.1477 C12H19+ 1 163.1481 -2.38
  169.101 C13H13+ 1 169.1012 -0.86
  171.1164 C13H15+ 1 171.1168 -2.36
  173.1321 C13H17+ 1 173.1325 -1.97
  175.1114 C12H15O+ 1 175.1117 -1.71
  175.1479 C13H19+ 1 175.1481 -1.5
  177.127 C12H17O+ 1 177.1274 -2.36
  183.1162 C14H15+ 1 183.1168 -3.46
  185.1323 C14H17+ 1 185.1325 -1.01
  187.1477 C14H19+ 1 187.1481 -2.04
  189.1272 C13H17O+ 1 189.1274 -0.98
  189.1633 C14H21+ 1 189.1638 -2.64
  191.1423 C13H19O+ 1 191.143 -3.98
  197.1321 C15H17+ 1 197.1325 -1.67
  199.1477 C15H19+ 1 199.1481 -2.02
  201.1635 C15H21+ 1 201.1638 -1.6
  211.1476 C16H19+ 1 211.1481 -2.49
  213.1632 C16H21+ 1 213.1638 -2.52
  215.1424 C15H19O+ 1 215.143 -2.93
  217.1587 C15H21O+ 1 217.1587 -0.14
  219.1744 C15H23O+ 1 219.1743 0.23
  225.164 C17H21+ 1 225.1638 0.91
  227.1791 C17H23+ 1 227.1794 -1.44
  229.194 C17H25+ 1 229.1951 -4.6
  245.1891 C17H25O+ 1 245.19 -3.52
  253.1947 C19H25+ 1 253.1951 -1.59
  271.205 C19H27O+ 1 271.2056 -2.23
  289.2157 C19H29O2+ 1 289.2162 -1.87
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  67.0539 9201.9 5
  69.0696 5976.1 3
  79.0541 22898.8 14
  81.0697 48760.5 29
  83.0489 65211.9 40
  83.0856 3847.9 2
  91.0541 8074.6 4
  93.0697 56565.3 34
  95.0854 63646.2 39
  97.0646 1627905.5 999
  105.0697 37049.4 22
  107.0493 3090.9 1
  107.0853 49016.3 30
  109.0645 1380649.6 847
  111.0802 6835.9 4
  119.0852 33785.4 20
  121.0646 18584.5 11
  121.1009 43445.8 26
  123.0802 153888.3 94
  129.0696 3716.9 2
  131.0852 21284 13
  133.1009 35565.6 21
  135.0805 3590 2
  135.1166 21820.8 13
  137.0959 10362.4 6
  143.0852 14586.6 8
  145.1009 42932.8 26
  147.1165 60379 37
  149.0957 10028.3 6
  149.1322 23619.3 14
  151.1114 5180.1 3
  157.1009 23092.3 14
  159.1165 50861 31
  161.0961 5553.4 3
  161.1321 46703.8 28
  163.1114 23921.3 14
  163.1477 15045 9
  169.101 2725.6 1
  171.1164 24648.4 15
  173.1321 22484.3 13
  175.1114 8902.4 5
  175.1479 41653.4 25
  177.127 32148.1 19
  183.1162 11279.4 6
  185.1323 17851 10
  187.1477 46456.1 28
  189.1272 13728.7 8
  189.1633 20450 12
  191.1423 6799.3 4
  197.1321 23724.4 14
  199.1477 32622.2 20
  201.1635 20508.1 12
  211.1476 13818.8 8
  213.1632 42173.7 25
  215.1424 8312.6 5
  217.1587 8294.5 5
  219.1744 2877.1 1
  225.164 6047.2 3
  227.1791 15812.6 9
  229.194 4015.8 2
  245.1891 4427.2 2
  253.1947 107515.5 65
  271.205 69483.2 42
  289.2157 158019.2 96
//