ACCESSION: MSBNK-UFZ-WANA049425AF82PH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-052b-9700000000-4dae237a2ab2ed998f9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.86
  69.0333 C4H5O+ 1 69.0335 -2.83
  69.0696 C5H9+ 1 69.0699 -4.72
  77.0383 C6H5+ 1 77.0386 -3.38
  79.054 C6H7+ 1 79.0542 -3.06
  81.0696 C6H9+ 1 81.0699 -3.04
  83.0489 C5H7O+ 1 83.0491 -3.12
  91.054 C7H7+ 1 91.0542 -2.58
  93.0697 C7H9+ 1 93.0699 -2.29
  95.0488 C6H7O+ 1 95.0491 -3.54
  95.0853 C7H11+ 1 95.0855 -2.42
  97.0645 C6H9O+ 1 97.0648 -2.54
  105.0696 C8H9+ 1 105.0699 -2.55
  107.0488 C7H7O+ 1 107.0491 -3.57
  107.0852 C8H11+ 1 107.0855 -2.72
  109.0645 C7H9O+ 1 109.0648 -2.81
  111.0803 C7H11O+ 1 111.0804 -1.52
  117.0697 C9H9+ 1 117.0699 -1.83
  119.0852 C9H11+ 1 119.0855 -2.44
  121.0645 C8H9O+ 1 121.0648 -2.65
  121.1009 C9H13+ 1 121.1012 -2.59
  123.0801 C8H11O+ 1 123.0804 -2.92
  129.0695 C10H9+ 1 129.0699 -3.16
  130.0777 C10H10+ 1 130.0777 0.15
  131.0852 C10H11+ 1 131.0855 -2.29
  133.1008 C10H13+ 1 133.1012 -2.71
  135.1163 C10H15+ 1 135.1168 -3.79
  141.0694 C11H9+ 1 141.0699 -3.35
  142.0777 C11H10+ 1 142.0777 0.21
  143.085 C11H11+ 1 143.0855 -3.42
  144.0929 C11H12+ 1 144.0934 -3.19
  145.1008 C11H13+ 1 145.1012 -2.43
  147.1166 C11H15+ 1 147.1168 -1.36
  155.0852 C12H11+ 1 155.0855 -2.14
  156.0932 C12H12+ 1 156.0934 -1.16
  157.1007 C12H13+ 1 157.1012 -2.91
  159.1165 C12H15+ 1 159.1168 -1.83
  171.1166 C13H15+ 1 171.1168 -1.12
  173.1328 C13H17+ 1 173.1325 2.07
  183.1161 C14H15+ 1 183.1168 -4.2
  187.1477 C14H19+ 1 187.1481 -2.46
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  67.0539 34882.2 55
  69.0333 4238.8 6
  69.0696 28926.9 46
  77.0383 8226.6 13
  79.054 120221.2 191
  81.0696 141415.9 225
  83.0489 27811.9 44
  91.054 52956.1 84
  93.0697 62309.5 99
  95.0488 7207.5 11
  95.0853 46963.5 74
  97.0645 627671.9 999
  105.0696 59862.2 95
  107.0488 3799.3 6
  107.0852 26161.6 41
  109.0645 584008.2 929
  111.0803 2306.4 3
  117.0697 11229 17
  119.0852 36686.2 58
  121.0645 7665.2 12
  121.1009 10352.2 16
  123.0801 87685.4 139
  129.0695 6787 10
  130.0777 2462.4 3
  131.0852 14789.5 23
  133.1008 12531.2 19
  135.1163 2083.4 3
  141.0694 2703.7 4
  142.0777 4104.3 6
  143.085 9396.7 14
  144.0929 2714.7 4
  145.1008 12450 19
  147.1166 6181.2 9
  155.0852 3637.7 5
  156.0932 2156.5 3
  157.1007 6851.6 10
  159.1165 7748.1 12
  171.1166 4201.4 6
  173.1328 1646.6 2
  183.1161 2799.5 4
  187.1477 1682.2 2
//