ACCESSION: MSBNK-BAFG-CSL2311092994
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-052b-6921000000-c64f8edd091c2332dd38
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  43.0241 0.9 12
  65.0433 0.9 12
  67.0571 4.5 63
  69.0717 1.6 22
  77.041 5.5 77
  79.057 13.4 188
  81.0354 0.9 12
  81.0723 10.6 148
  83.051 4.7 66
  91.0551 7.9 111
  93.0703 8.9 125
  95.0856 10.3 144
  97.0658 71.1 999
  105.07 7.6 106
  107.0504 1.3 18
  107.0854 7.3 102
  109.0646 69.9 982
  109.0972 0.9 12
  109.1088 0.9 12
  117.0683 1.4 19
  119.0838 8.5 119
  121.0621 2.8 39
  121.1004 7.2 101
  123.08 9.7 136
  128.0602 0.9 12
  129.0685 1.7 23
  131.0845 3.6 50
  133.1003 6.4 89
  135.1156 3 42
  142.0766 0.7 9
  143.0857 2.7 37
  145.1012 4.2 59
  147.1143 3.8 53
  149.0941 1.8 25
  149.1311 2.8 39
  155.0842 1.4 19
  156.0959 0.8 11
  157.1007 2.2 30
  159.1157 4.9 68
  161.0948 1 14
  161.1306 3.6 50
  163.1107 1.7 23
  163.1424 0.9 12
  169.0983 1.7 23
  171.1149 2.9 40
  173.1299 3 42
  175.1096 1.2 16
  175.1448 2.9 40
  177.1275 3.3 46
  177.1603 3.5 49
  183.1155 1.6 22
  185.13 3.8 53
  187.1459 2.4 33
  189.1258 1 14
  189.1624 6.9 96
  197.1297 1.5 21
  199.144 1.7 23
  201.1596 2.2 30
  203.1767 1.6 22
  211.1458 4.2 59
  215.1762 2.4 33
  225.1614 1.4 19
  227.1774 7.4 103
  229.157 1.6 22
  239.1769 1 14
  245.1877 3.4 47
  267.2078 9.7 136
  285.2177 12.9 181
  303.2286 26.2 368
//