ACCESSION: MSBNK-BAFG-CSL2311095046
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-052b-6940000000-570cd5f34139c4090a87
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  77.0436 2.4 14
  79.0581 8 47
  81.0736 8.8 51
  83.0529 8.3 49
  91.057 2.7 15
  93.0732 5.5 32
  95.0879 6.9 40
  97.0691 169.1 999
  97.1064 2.9 17
  105.0723 4.2 24
  107.0881 5.6 33
  109.0683 159.2 940
  109.1003 3.5 20
  119.0867 5.4 31
  121.0665 1.8 10
  121.1025 6.1 36
  123.0824 15.9 93
  131.088 3.8 22
  133.1038 4.7 27
  135.1194 2.9 17
  143.0888 2.3 13
  145.1036 6.8 40
  147.1189 5.9 34
  157.1046 4 23
  159.1193 7.9 46
  161.1343 6.1 36
  163.1138 3.2 18
  169.105 1.7 10
  171.1188 4.2 24
  173.1355 3.1 18
  175.1508 6 35
  177.1302 4.6 27
  183.1189 2.3 13
  185.1365 3 17
  187.1515 7.4 43
  189.1302 2 11
  197.1358 5.2 30
  199.1513 5.2 30
  201.1674 4.2 24
  211.1506 3.4 20
  213.1671 7.5 44
  227.1825 2.4 14
  253.199 25 147
  271.2099 17 100
  289.2213 80.8 477
//