ACCESSION: MSBNK-BAFG-CSL2311092986
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056u-9400000000-c14fce536579807823c1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  43.0285 4 153
  53.043 1.1 42
  55.0228 1.6 61
  55.0593 2.2 84
  65.0436 4 153
  67.0585 7 267
  69.073 1.9 72
  77.0421 22.3 853
  78.0507 0.5 19
  79.0572 26.1 999
  81.035 0.5 19
  81.0723 12.4 474
  82.0434 0.5 19
  83.0509 1.7 65
  91.0564 21.6 826
  93.0717 4.9 187
  94.0411 1.2 45
  95.0552 0.7 26
  95.0865 3.5 133
  97.0658 24.4 933
  97.1015 0.4 15
  103.0548 2.1 80
  104.063 0.6 22
  105.0708 8.8 336
  107.0482 1.3 49
  107.0868 1.7 65
  108.0561 1 38
  109.0654 19.7 754
  109.1022 1 38
  115.0543 3.3 126
  116.0646 0.9 34
  117.0709 2.9 111
  119.0856 2.6 99
  121.0629 1.1 42
  121.101 0.7 26
  123.0807 3.5 133
  127.0549 0.8 30
  128.0605 4.1 156
  129.0693 3 114
  130.0797 1.3 49
  131.0853 1.5 57
  133.1023 0.9 34
  141.068 2.3 88
  142.0781 1.2 45
  143.0838 0.8 30
  144.0942 0.6 22
  145.1024 1.3 49
  153.0732 1.1 42
  154.0757 0.4 15
  155.0862 1.7 65
  156.0925 0.6 22
  167.0858 0.8 30
  169.097 0.4 15
  181.0997 0.5 19
//