ACCESSION: MSBNK-BAFG-CSL2311092995
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9200000000-c88af7f8c49679596208
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  43.0257 2.8 123
  43.0456 0.4 17
  53.0435 1.6 70
  55.0224 1.5 66
  55.0592 1.8 79
  65.0419 4.8 212
  66.0511 0.4 17
  67.0587 2.4 106
  69.0729 0.4 17
  77.0412 22.6 999
  78.0467 0.7 30
  79.0566 11 486
  81.035 0.6 26
  81.0714 3.8 167
  82.046 0.5 22
  83.051 0.8 35
  89.0413 0.5 22
  91.0562 12.6 556
  93.073 0.9 39
  94.0427 1.1 48
  95.0855 0.7 30
  97.0664 5.6 247
  103.0539 1.2 53
  105.0713 1.9 83
  107.049 1 44
  109.0651 3.1 137
  115.0536 5.1 225
  127.0535 0.7 30
  128.0617 4 176
  129.0692 1.5 66
  141.0711 1.6 70
  152.0625 0.7 30
  153.0702 0.8 35
  165.0695 1.1 48
//