ACCESSION: MSBNK-BAFG-CSL2311095058
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9100000000-fd1a091a17a949b48ed1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  43.0266 2.8 114
  43.0528 0.5 20
  53.0449 2.4 98
  55.0234 1.9 77
  55.0448 0.7 28
  57.041 0.6 24
  65.0434 5.4 221
  66.0519 0.8 32
  67.0599 1.9 77
  69.076 0.8 32
  77.0436 24.4 999
  78.0562 0.7 28
  79.0585 12.9 528
  81.036 0.4 16
  81.0738 2.9 118
  82.0448 0.8 32
  83.0517 0.9 36
  89.0419 0.6 24
  91.0579 9.3 380
  91.0966 0.5 20
  93.0727 0.7 28
  94.0441 1 40
  95.0857 0.4 16
  97.0685 5.5 225
  103.0574 1.3 53
  105.0731 1.4 57
  107.0531 1.2 49
  109.0672 1.8 73
  109.0899 0.5 20
  115.0567 3.9 159
  127.0551 0.6 24
  128.0642 2.7 110
  129.0722 0.7 28
  141.071 0.9 36
  152.0649 0.4 16
  165.0767 0.5 20
//