ACCESSION: MSBNK-BAFG-CSL2311095056
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4j-9700000000-033aa06f43d95cb50a66
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0269 2.7 29
  55.0242 2.2 24
  55.0595 1.5 16
  65.0442 1.8 19
  67.0593 6.4 69
  69.0746 4 43
  77.0431 10.5 114
  79.0589 29.2 318
  81.0735 24 262
  83.0521 3.4 37
  91.0579 14.3 156
  93.0729 8.4 91
  95.0883 6.6 72
  97.0682 84.6 923
  105.0724 11.2 122
  107.0516 2 21
  107.0862 2.2 24
  109.0678 91.5 999
  115.056 1.5 16
  117.0718 2.2 24
  119.087 6.2 67
  121.0669 1.8 19
  121.1028 1.5 16
  123.0816 10.7 116
  128.0634 1.2 13
  129.0711 2.2 24
  131.0877 3 32
  133.1037 2.4 26
  142.0792 1.5 16
  143.0875 2.2 24
  145.1035 3.4 37
  147.1181 1.6 17
  155.09 1.6 17
  157.106 1.3 14
  159.1186 1.3 14
  169.1035 1.2 13
  171.1206 1 10
  183.1189 1 10
//