ACCESSION: MSBNK-BAFG-CSL2311092998
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0k92-4942000000-c3e96cde69fafccd865f
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  67.0593 1.4 12
  77.0405 2.3 20
  79.0573 5.8 52
  81.0724 6.9 62
  83.0506 5.4 48
  91.0544 2.8 25
  93.0711 6.5 58
  95.0862 12.3 110
  97.0668 111.1 999
  105.0701 4.1 36
  107.0851 10.2 91
  109.0658 108.5 975
  119.0848 8.3 74
  121.0641 4.5 40
  121.1017 11.7 105
  123.0803 12 107
  123.116 1.1 9
  131.0847 3 26
  133.1012 9.2 82
  135.1162 6.8 61
  137.0955 1.3 11
  143.085 1.7 15
  145.1011 6.3 56
  147.1159 6.6 59
  149.0956 2.7 24
  149.1316 6.6 59
  157.1013 5.2 46
  159.1158 11.6 104
  161.0958 1.7 15
  161.1318 8.2 73
  163.1117 3.8 34
  163.1475 3.3 29
  169.1009 1.7 15
  171.1163 6.4 57
  173.1325 5.6 50
  175.1099 2.3 20
  175.1481 7 62
  177.1265 6 53
  177.1636 10.5 94
  183.1167 2.1 18
  185.1322 6.4 57
  187.1474 5.5 49
  189.1267 3 26
  189.1637 21.1 189
  197.133 3.2 28
  199.1487 4 35
  201.1629 7.1 63
  203.1792 5.9 53
  211.1478 11.8 106
  215.1441 2.7 24
  215.1783 5.4 48
  225.1629 5.7 51
  227.1794 26.9 241
  229.1582 6.1 54
  239.1811 2.4 21
  245.1902 14.5 130
  267.2105 37.1 333
  285.2211 44.6 401
  303.2326 94.9 853
//