ACCESSION: MSBNK-BAFG-CSL2311092988
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4j-8900000000-396e20a8d39e3c73f538
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0281 2.1 28
  55.0242 0.9 12
  55.0585 2 27
  65.0432 1.1 14
  67.0577 6.7 90
  69.0727 3.2 43
  77.0411 9.3 126
  79.0566 25.2 341
  81.0366 0.8 10
  81.0727 17.2 233
  83.0493 4.2 56
  91.0552 15.7 212
  93.0707 11.5 155
  95.0862 11.7 158
  97.0662 69.8 946
  103.0542 0.9 12
  105.0698 12.9 174
  107.051 1.3 17
  107.0855 9.3 126
  109.0655 73.7 999
  109.0975 1.4 18
  115.0549 1.3 17
  117.0686 3.7 50
  119.0858 10.5 142
  121.0653 3.8 51
  121.101 5.2 70
  123.0802 13.8 187
  128.062 1 13
  129.069 1.9 25
  131.0853 4.6 62
  133.1006 6.3 85
  135.1157 1.3 17
  137.0955 0.8 10
  141.069 1.3 17
  142.0768 1.5 20
  143.0846 3.5 47
  144.0936 1.5 20
  145.1014 4.3 58
  147.1166 2.4 32
  149.0952 1.4 18
  149.1321 1 13
  155.0845 2 27
  156.0926 0.9 12
  157.1004 2.9 39
  159.1154 4.1 55
  161.0955 0.8 10
  161.1309 1.1 14
  163.1101 1 13
  169.1025 1.6 21
  171.1166 2.8 37
  173.1322 1.2 16
  175.1484 1 13
  177.1255 1.1 14
  183.1142 1.5 20
  185.1325 1.7 23
  187.1506 1.1 14
  211.1461 1 13
  227.1794 1.3 17
//