ACCESSION: MSBNK-UFZ-WANA0494155BE0PH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-052b-7900000000-d180e1809c746483dbd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.73
  69.0696 C5H9+ 1 69.0699 -4.5
  79.054 C6H7+ 1 79.0542 -2.83
  81.0697 C6H9+ 1 81.0699 -2.53
  83.0489 C5H7O+ 1 83.0491 -2.52
  83.0852 C6H11+ 1 83.0855 -4
  91.054 C7H7+ 1 91.0542 -2.15
  93.0697 C7H9+ 1 93.0699 -1.71
  95.0854 C7H11+ 1 95.0855 -1.3
  97.0646 C6H9O+ 1 97.0648 -1.92
  105.0697 C8H9+ 1 105.0699 -2.1
  107.0853 C8H11+ 1 107.0855 -1.71
  109.0645 C7H9O+ 1 109.0648 -2.31
  111.0801 C7H11O+ 1 111.0804 -3.09
  117.0694 C9H9+ 1 117.0699 -3.73
  119.0853 C9H11+ 1 119.0855 -2.06
  121.0644 C8H9O+ 1 121.0648 -2.9
  121.1009 C9H13+ 1 121.1012 -2.09
  123.0801 C8H11O+ 1 123.0804 -2.37
  129.0695 C10H9+ 1 129.0699 -2.94
  131.0853 C10H11+ 1 131.0855 -1.95
  133.1009 C10H13+ 1 133.1012 -2.15
  135.1165 C10H15+ 1 135.1168 -2.23
  137.0958 C9H13O+ 1 137.0961 -2.04
  143.0852 C11H11+ 1 143.0855 -2.05
  145.1009 C11H13+ 1 145.1012 -1.82
  147.1165 C11H15+ 1 147.1168 -2.32
  149.0956 C10H13O+ 1 149.0961 -3.36
  149.1322 C11H17+ 1 149.1325 -1.78
  151.1115 C10H15O+ 1 151.1117 -1.6
  155.086 C12H11+ 1 155.0855 3.06
  157.1008 C12H13+ 1 157.1012 -2.34
  159.1165 C12H15+ 1 159.1168 -2.22
  161.0955 C11H13O+ 1 161.0961 -3.86
  161.1321 C12H17+ 1 161.1325 -2.49
  163.1115 C11H15O+ 1 163.1117 -1.58
  163.1476 C12H19+ 1 163.1481 -3.41
  169.1013 C13H13+ 1 169.1012 0.49
  171.1166 C13H15+ 1 171.1168 -1.38
  173.1322 C13H17+ 1 173.1325 -1.44
  175.1114 C12H15O+ 1 175.1117 -1.8
  175.1478 C13H19+ 1 175.1481 -1.76
  177.1271 C12H17O+ 1 177.1274 -1.5
  183.1162 C14H15+ 1 183.1168 -3.29
  185.132 C14H17+ 1 185.1325 -2.33
  187.1478 C14H19+ 1 187.1481 -1.63
  189.1267 C13H17O+ 1 189.1274 -3.72
  189.1634 C14H21+ 1 189.1638 -2.15
  197.1321 C15H17+ 1 197.1325 -1.67
  199.1478 C15H19+ 1 199.1481 -1.56
  201.1268 C14H17O+ 1 201.1274 -2.77
  201.1637 C15H21+ 1 201.1638 -0.61
  211.1477 C16H19+ 1 211.1481 -1.98
  213.1634 C16H21+ 1 213.1638 -1.94
  227.1789 C17H23+ 1 227.1794 -2.38
  245.1902 C17H25O+ 1 245.19 1.02
  253.1947 C19H25+ 1 253.1951 -1.59
  271.2056 C19H27O+ 1 271.2056 -0.32
  289.216 C19H29O2+ 1 289.2162 -0.82
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  67.054 10224.4 7
  69.0696 9689.4 7
  79.054 31253.4 23
  81.0697 62545.8 47
  83.0489 51256 39
  83.0852 2615.3 1
  91.054 15562.9 11
  93.0697 63938.4 48
  95.0854 67210.9 51
  97.0646 1311298.2 999
  105.0697 44133.4 33
  107.0853 53721.3 40
  109.0645 1234910.8 940
  111.0801 7163.3 5
  117.0694 5863.6 4
  119.0853 41279.7 31
  121.0644 15653.5 11
  121.1009 36533 27
  123.0801 148275.2 112
  129.0695 3022.9 2
  131.0853 19599.8 14
  133.1009 35008 26
  135.1165 19078.1 14
  137.0958 8383.2 6
  143.0852 13227.4 10
  145.1009 34278 26
  147.1165 45471.2 34
  149.0956 9647.9 7
  149.1322 14226.5 10
  151.1115 2828.7 2
  155.086 2829.7 2
  157.1008 20405.8 15
  159.1165 40574 30
  161.0955 6367.5 4
  161.1321 28557.3 21
  163.1115 13959.4 10
  163.1476 5295.5 4
  169.1013 5641.7 4
  171.1166 19093.5 14
  173.1322 11788.8 8
  175.1114 8329 6
  175.1478 22371.7 17
  177.1271 14581 11
  183.1162 7542.9 5
  185.132 11899.5 9
  187.1478 25305.6 19
  189.1267 6555.8 4
  189.1634 5675.6 4
  197.1321 19695.8 15
  199.1478 15454.1 11
  201.1268 2161.8 1
  201.1637 10560.8 8
  211.1477 14078.8 10
  213.1634 19828.6 15
  227.1789 5811.9 4
  245.1902 1993.7 1
  253.1947 26317 20
  271.2056 13700.6 10
  289.216 13478.7 10
//