ACCESSION: MSBNK-BAFG-CSL2311095052
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-004i-9200000000-c74c189a6a647d7f1558
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  43.0275 3.2 110
  43.0413 1.5 51
  55.0247 1.7 58
  55.0367 0.5 17
  65.0449 5.6 193
  66.0515 1.1 38
  67.0601 3.9 134
  69.038 0.6 20
  69.077 1.1 38
  77.0441 28.9 999
  78.0515 1.1 38
  79.0589 18.4 636
  81.0389 0.8 27
  81.0573 0.4 13
  81.0743 6.1 210
  82.0455 0.6 20
  83.0531 1.2 41
  91.0582 11.9 411
  91.0972 0.4 13
  93.0719 0.4 13
  94.0458 1 34
  95.0887 0.8 27
  97.0683 11.1 383
  103.0574 1.2 41
  105.0728 2 69
  107.0511 1.4 48
  109.0668 6.2 214
  115.0565 3.5 120
  116.0675 0.5 17
  117.0724 0.7 24
  127.0575 1 34
  128.0649 2.9 100
  129.0721 1.6 55
  141.0738 1.5 51
  152.0655 0.9 31
  153.0734 0.8 27
  155.0897 0.4 13
  165.0762 1 34
//