ACCESSION: MSBNK-BAFG-CSL2311092996
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004l-9300000000-b4488a2190371faa2560
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0272 4.4 165
  51.0285 1.3 49
  55.0222 2 75
  55.0597 1.6 60
  65.0424 4.9 184
  67.0583 6.5 245
  69.0741 1.6 60
  77.0417 26.5 999
  77.0691 0.8 30
  78.0488 0.5 18
  79.057 22.2 836
  81.0381 1.2 45
  81.0719 8.9 335
  83.0521 1.6 60
  91.0561 20.1 757
  93.0704 3.2 120
  94.0422 1.3 49
  95.0511 0.5 18
  95.0887 2.1 79
  97.0655 16.7 629
  103.0539 2.3 86
  104.0608 0.6 22
  105.0697 6 226
  107.0493 1.2 45
  107.0845 1 37
  108.0569 0.6 22
  109.0647 12.1 456
  115.0547 4.2 158
  116.0613 0.9 33
  117.0688 1.9 71
  119.0862 1.5 56
  121.065 0.5 18
  123.08 2.4 90
  127.0553 1.1 41
  128.0623 4.1 154
  129.0693 2.9 109
  130.0775 0.6 22
  131.0847 0.9 33
  141.0694 2.4 90
  142.0752 1.1 41
  143.0871 0.8 30
  144.093 0.5 18
  145.105 0.5 18
  152.0612 0.5 18
  153.0673 1.1 41
  154.0781 0.5 18
  155.0849 0.7 26
  156.091 0.4 15
  165.07 0.9 33
//