ACCESSION: MSBNK-BAFG-CSL2311095057
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$SPLASH: splash10-052b-8920000000-6b585d959b6254d502ce
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  43.0283 1.6 16
  67.0606 3.5 35
  69.0758 2.8 28
  77.043 7.2 72
  79.0594 18.8 188
  81.075 15.7 157
  83.0551 4.1 41
  91.058 8.6 86
  93.0738 7.3 73
  95.0896 5.3 53
  97.0692 99.4 999
  105.0733 8.3 83
  107.0878 3.6 36
  109.0686 98.8 992
  117.0741 1.8 18
  119.0874 6.5 65
  121.0671 2.1 21
  121.1049 2.8 28
  123.0831 12.5 125
  129.073 2.3 23
  131.0885 3.6 36
  133.1037 2.9 29
  135.1195 1 10
  143.0875 2.5 25
  145.1047 3.9 39
  147.1201 2.7 27
  157.1041 2.5 25
  159.1197 3 30
  161.1369 2 20
  169.1049 1.1 11
  171.1193 2.3 23
  173.1368 1.7 17
  175.1523 2.1 21
  177.1326 1.3 13
  183.1184 1.3 13
  185.1363 1.6 16
  187.152 2.5 25
  189.1331 1.1 11
  197.1384 1.6 16
  199.1501 1.7 17
  201.1663 1.8 18
  211.1521 1.1 11
  213.1674 2.3 23
  227.187 1.2 12
  253.1986 7.7 77
  271.2102 5.4 54
  289.2213 27 271
//