ACCESSION: MSBNK-UFZ-WANA0494237762PH
RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-052b-8900000000-bb2d23e3b381f9c64e7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.75
  69.0333 C4H5O+ 1 69.0335 -2.5
  69.0696 C5H9+ 1 69.0699 -4.5
  77.0383 C6H5+ 1 77.0386 -3.48
  79.054 C6H7+ 1 79.0542 -3.15
  81.0696 C6H9+ 1 81.0699 -3.04
  83.0489 C5H7O+ 1 83.0491 -3.12
  91.054 C7H7+ 1 91.0542 -2.75
  93.0697 C7H9+ 1 93.0699 -2.38
  95.049 C6H7O+ 1 95.0491 -1.13
  95.0853 C7H11+ 1 95.0855 -2.26
  97.0645 C6H9O+ 1 97.0648 -2.54
  105.0696 C8H9+ 1 105.0699 -2.48
  107.0491 C7H7O+ 1 107.0491 -0.64
  107.0853 C8H11+ 1 107.0855 -2.08
  109.0645 C7H9O+ 1 109.0648 -2.81
  111.0801 C7H11O+ 1 111.0804 -3.37
  117.0696 C9H9+ 1 117.0699 -1.96
  119.0852 C9H11+ 1 119.0855 -3.08
  121.0644 C8H9O+ 1 121.0648 -3.09
  121.101 C9H13+ 1 121.1012 -1.77
  123.0801 C8H11O+ 1 123.0804 -2.86
  129.0695 C10H9+ 1 129.0699 -2.8
  130.0779 C10H10+ 1 130.0777 1.44
  131.0852 C10H11+ 1 131.0855 -2.41
  133.1009 C10H13+ 1 133.1012 -2.36
  135.1168 C10H15+ 1 135.1168 -0.51
  142.0771 C11H10+ 1 142.0777 -4.51
  143.0853 C11H11+ 1 143.0855 -1.39
  144.0926 C11H12+ 1 144.0934 -4.88
  145.1008 C11H13+ 1 145.1012 -2.75
  147.1164 C11H15+ 1 147.1168 -2.92
  149.0958 C10H13O+ 1 149.0961 -2.21
  155.0852 C12H11+ 1 155.0855 -2.24
  156.0935 C12H12+ 1 156.0934 0.7
  157.1009 C12H13+ 1 157.1012 -1.74
  159.1163 C12H15+ 1 159.1168 -3.07
  161.1321 C12H17+ 1 161.1325 -2.56
  163.1109 C11H15O+ 1 163.1117 -4.99
  169.1008 C13H13+ 1 169.1012 -2.5
  171.1165 C13H15+ 1 171.1168 -1.66
  173.132 C13H17+ 1 173.1325 -2.87
  177.1266 C12H17O+ 1 177.1274 -4.47
  183.1164 C14H15+ 1 183.1168 -2.37
  185.1326 C14H17+ 1 185.1325 0.64
  187.1479 C14H19+ 1 187.1481 -1.07
  197.1327 C15H17+ 1 197.1325 0.89
  199.1482 C15H19+ 1 199.1481 0.58
  213.1633 C16H21+ 1 213.1638 -2.08
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  67.0539 38886 30
  69.0333 4388.4 3
  69.0696 30831.9 23
  77.0383 7918 6
  79.054 128211.4 99
  81.0696 174162.8 135
  83.0489 51938.6 40
  91.054 64331.6 49
  93.0697 101281 78
  95.049 6927.1 5
  95.0853 86401.2 67
  97.0645 1285684 999
  105.0696 92677.8 72
  107.0491 6392.5 4
  107.0853 57536.4 44
  109.0645 1262528.5 981
  111.0801 3349.8 2
  117.0696 15284 11
  119.0852 63041.8 48
  121.0644 18426.3 14
  121.101 28816.8 22
  123.0801 178698.7 138
  129.0695 8448.5 6
  130.0779 2680.7 2
  131.0852 28456.4 22
  133.1009 29620.4 23
  135.1168 7943 6
  142.0771 5064.3 3
  143.0853 15365.6 11
  144.0926 3228.6 2
  145.1008 30566.8 23
  147.1164 22611.3 17
  149.0958 4758.2 3
  155.0852 5375 4
  156.0935 3571.6 2
  157.1009 18358.5 14
  159.1163 24807.2 19
  161.1321 7949.1 6
  163.1109 5912.2 4
  169.1008 8111.6 6
  171.1165 8924.6 6
  173.132 5238.9 4
  177.1266 4030.7 3
  183.1164 5522 4
  185.1326 3309.1 2
  187.1479 6166.5 4
  197.1327 4921.4 3
  199.1482 3655.6 2
  213.1633 3787 2
//