ACCESSION: MSBNK-BAFG-CSL2311095048
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056s-9300000000-d2666e44bca0cffac49a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0266 4.9 159
  55.0246 3.3 107
  55.06 2.3 75
  65.0441 4.3 140
  66.0519 0.6 19
  67.06 8.9 290
  69.0382 0.8 26
  69.0749 2.4 78
  77.0441 25.5 832
  79.0586 30.6 999
  81.0386 0.9 29
  81.0746 14.6 476
  82.0454 0.5 16
  83.0524 1.5 48
  91.0579 17.5 571
  93.0724 3.6 117
  94.0436 1.5 48
  95.0891 2 65
  97.0681 28.9 943
  97.0951 0.8 26
  103.0567 1.5 48
  105.0721 7.3 238
  107.054 1 32
  107.0879 0.7 22
  108.0597 0.6 19
  109.067 22.9 747
  115.0554 2.3 75
  116.0655 0.9 29
  117.0717 1.7 55
  119.0873 1.4 45
  121.0658 0.8 26
  123.0819 3.4 111
  127.0561 0.7 22
  128.0657 2.7 88
  129.0735 2.3 75
  131.0877 1.2 39
  133.1048 0.4 13
  141.0724 2 65
  142.0804 1.2 39
  143.0878 1 32
  145.1024 0.6 19
  152.0667 0.5 16
  153.0745 0.6 19
  155.087 0.8 26
  156.0956 0.5 16
  157.1052 0.4 13
  165.0713 0.5 16
  167.0874 0.4 13
//