ACCESSION: MSBNK-BAFG-CSL2311095051
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Testosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.2089
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: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.968 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9300000000-19b4d9b762283604a02c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0276 2.9 108
  43.0371 0.9 33
  55.0239 1.8 67
  55.0337 0.7 26
  55.0608 2.5 93
  57.0469 0.5 18
  65.0436 5.6 208
  66.054 0.7 26
  67.0603 6.5 242
  69.0376 0.6 22
  69.0759 1.6 59
  77.0431 26.8 999
  77.0689 1.1 41
  78.054 0.5 18
  79.0587 24.9 928
  81.0371 0.9 33
  81.0518 0.4 14
  81.0736 8.5 316
  82.0469 1 37
  83.0527 1.7 63
  91.0577 15.5 577
  93.0734 2.6 96
  94.0445 1.2 44
  95.0515 0.5 18
  95.0883 1.4 52
  97.0676 19.4 723
  102.0487 0.4 14
  103.0563 2 74
  105.0722 6.5 242
  107.0518 1.7 63
  107.0858 0.5 18
  108.058 0.5 18
  109.0665 12.7 473
  115.0569 4 149
  116.0641 1.2 44
  117.0725 1.6 59
  119.0856 0.7 26
  123.0828 1.9 70
  127.0587 0.9 33
  128.065 3.6 134
  129.0717 1.5 55
  131.0895 0.7 26
  141.0707 2.3 85
  142.0826 0.7 26
  153.072 1.2 44
  155.0896 0.8 29
//