ACCESSION: MSBNK-BAFG-CSL2311095047
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0a4j-7900000000-2ab96ec099e1e8f2e2aa
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  67.0596 4 27
  69.0743 1.9 13
  77.043 4.9 34
  79.0593 18.9 131
  81.0746 15.7 109
  83.0536 5.4 37
  91.0585 7.8 54
  93.0733 9.8 68
  95.089 6.9 47
  97.0691 137 952
  105.0726 9.7 67
  107.087 5.5 38
  109.0684 143.7 999
  117.0719 1.6 11
  119.0882 6.7 46
  121.0671 1.7 11
  121.1047 2.8 19
  123.0837 18.2 126
  129.0734 2.1 14
  131.0876 3.5 24
  133.1052 5.2 36
  135.12 1.5 10
  143.0878 2.7 18
  145.1041 4.7 32
  147.1206 4.8 33
  157.1048 3 20
  159.1202 5.5 38
  161.136 1.8 12
  163.116 1.5 10
  171.1206 2.6 18
  173.1377 1.9 13
  175.1518 1.9 13
  183.1194 2.3 15
  187.1508 2.3 15
  197.1378 2.5 17
  199.1501 1.8 12
  213.169 2.1 14
  253.2005 2.9 20
  289.2252 1.6 11
//