ACCESSION: MSBNK-BAFG-CSL2311092992
RECORD_TITLE: 17alpha-Methyltestosterone; 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$NAME: 17alpha-Methyltestosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₃₀O₂
CH$EXACT_MASS: 302.2246
CH$SMILES: C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
CH$LINK: CAS 58-18-4
CH$LINK: INCHIKEY GCKMFJBGXUYNAG-HLXURNFRSA-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 11.57 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319
MS$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$SPLASH: splash10-004i-9300000000-9b9ea0253094c5a51820
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  43.0263 2.2 104
  43.034 0.8 37
  53.0443 2.1 99
  55.0243 1 47
  55.0589 1.6 75
  65.0425 4.2 198
  66.0498 0.4 18
  67.0581 3.2 151
  69.072 0.9 42
  77.0416 21.1 999
  78.0494 0.6 28
  79.0565 16.3 771
  81.0368 0.6 28
  81.0711 3.8 179
  83.0499 0.4 18
  91.0554 12.3 582
  91.0841 0.7 33
  93.0707 1.4 66
  94.0423 0.9 42
  95.0874 1.4 66
  97.0656 8.5 402
  97.0917 0.5 23
  103.055 1.8 85
  105.0702 2.6 123
  107.0518 1 47
  107.0834 0.5 23
  108.0577 0.5 23
  109.0639 6 284
  115.0548 4.4 208
  116.061 0.8 37
  117.0712 1.4 66
  121.0646 0.6 28
  123.0814 1.1 52
  127.0559 1.5 71
  128.0619 3.6 170
  129.0696 1.9 89
  131.0856 0.6 28
  141.0698 1.8 85
  142.0777 0.5 23
  152.0649 0.4 18
  153.0719 0.8 37
  165.0697 1.2 56
//