ACCESSION: MSBNK-UFZ-WANA0494213166PH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.403 min

MS$FOCUSED_ION: BASE_PEAK 289.2162
MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22066992
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$SPLASH: splash10-052b-7900000000-7591a154f4987650f747
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.86
  69.0696 C5H9+ 1 69.0699 -4.39
  77.0383 C6H5+ 1 77.0386 -3.78
  79.054 C6H7+ 1 79.0542 -3.15
  81.0696 C6H9+ 1 81.0699 -3.04
  83.0489 C5H7O+ 1 83.0491 -2.94
  91.054 C7H7+ 1 91.0542 -3
  93.0696 C7H9+ 1 93.0699 -2.54
  95.0488 C6H7O+ 1 95.0491 -3.46
  95.0853 C7H11+ 1 95.0855 -2.1
  97.0645 C6H9O+ 1 97.0648 -2.62
  105.0696 C8H9+ 1 105.0699 -2.55
  107.049 C7H7O+ 1 107.0491 -0.86
  107.0852 C8H11+ 1 107.0855 -2.65
  109.0645 C7H9O+ 1 109.0648 -2.95
  111.0802 C7H11O+ 1 111.0804 -2
  117.0695 C9H9+ 1 117.0699 -3.2
  119.0852 C9H11+ 1 119.0855 -2.7
  121.0645 C8H9O+ 1 121.0648 -2.4
  121.1009 C9H13+ 1 121.1012 -2.59
  123.0801 C8H11O+ 1 123.0804 -2.92
  129.0695 C10H9+ 1 129.0699 -3.16
  131.0852 C10H11+ 1 131.0855 -2.64
  133.1009 C10H13+ 1 133.1012 -2.25
  135.0803 C9H11O+ 1 135.0804 -0.79
  135.1165 C10H15+ 1 135.1168 -2.77
  137.0956 C9H13O+ 1 137.0961 -3.9
  143.0852 C11H11+ 1 143.0855 -2.46
  145.1008 C11H13+ 1 145.1012 -2.64
  147.0807 C10H11O+ 1 147.0804 1.5
  147.1165 C11H15+ 1 147.1168 -2.3
  149.0957 C10H13O+ 1 149.0961 -2.93
  149.132 C11H17+ 1 149.1325 -3.19
  155.0853 C12H11+ 1 155.0855 -1.55
  157.1009 C12H13+ 1 157.1012 -1.55
  159.1164 C12H15+ 1 159.1168 -2.88
  161.0959 C11H13O+ 1 161.0961 -1.46
  161.132 C12H17+ 1 161.1325 -2.75
  163.1114 C11H15O+ 1 163.1117 -2
  169.1008 C13H13+ 1 169.1012 -2.23
  171.1162 C13H15+ 1 171.1168 -3.8
  173.1321 C13H17+ 1 173.1325 -2.43
  175.1118 C12H15O+ 1 175.1117 0.61
  175.1477 C13H19+ 1 175.1481 -2.4
  177.1268 C12H17O+ 1 177.1274 -3.1
  183.1165 C14H15+ 1 183.1168 -2.03
  185.1322 C14H17+ 1 185.1325 -1.59
  187.1478 C14H19+ 1 187.1481 -1.81
  197.1318 C15H17+ 1 197.1325 -3.45
  199.1478 C15H19+ 1 199.1481 -1.49
  201.1276 C14H17O+ 1 201.1274 1.02
  201.1635 C15H21+ 1 201.1638 -1.45
  211.1478 C16H19+ 1 211.1481 -1.39
  213.1634 C16H21+ 1 213.1638 -1.79
  227.1792 C17H23+ 1 227.1794 -0.85
  253.1949 C19H25+ 1 253.1951 -0.78
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  67.0539 30666 15
  69.0696 22587.1 11
  77.0383 6404.4 3
  79.054 101084.3 52
  81.0696 151816.1 78
  83.0489 78640 40
  91.054 55431.1 28
  93.0696 123989.3 64
  95.0488 5970.5 3
  95.0853 107924.7 55
  97.0645 1925526.4 999
  105.0696 100569.8 52
  107.049 9546 4
  107.0852 90562.8 46
  109.0645 1863877.2 967
  111.0802 11983.2 6
  117.0695 13830.3 7
  119.0852 80234.2 41
  121.0645 25586.9 13
  121.1009 52632.5 27
  123.0801 271411.7 140
  129.0695 10858.2 5
  131.0852 39733.9 20
  133.1009 54156.5 28
  135.0803 3897.2 2
  135.1165 18424.3 9
  137.0956 10622.4 5
  143.0852 23403.8 12
  145.1008 56302.9 29
  147.0807 4193.8 2
  147.1165 59450.5 30
  149.0957 9529.4 4
  149.132 10326.1 5
  155.0853 7433.3 3
  157.1009 29473.3 15
  159.1164 49295.6 25
  161.0959 5426.7 2
  161.132 25355.6 13
  163.1114 13614.6 7
  169.1008 7956.4 4
  171.1162 21490 11
  173.1321 11928.4 6
  175.1118 4775.5 2
  175.1477 13996.6 7
  177.1268 13338.8 6
  183.1165 11668 6
  185.1322 13209.6 6
  187.1478 21023.6 10
  197.1318 15780.5 8
  199.1478 10164.9 5
  201.1276 3071.7 1
  201.1635 8984.1 4
  211.1478 9250.5 4
  213.1634 16536.2 8
  227.1792 6702.6 3
  253.1949 10133.6 5
//