ACCESSION: MSBNK-BAFG-CSL2311092993
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$SPLASH: splash10-0a4j-5900000000-a97b14428060077ac276
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  67.0585 4.5 39
  69.0732 2.4 21
  77.042 4.4 38
  79.0573 16 140
  81.072 14.1 123
  83.0505 5.8 51
  91.0556 8.9 78
  93.071 12 105
  95.0873 15.5 136
  97.0667 108.9 957
  105.0706 11.1 97
  107.0498 1.3 11
  107.086 14.6 128
  109.066 113.6 999
  109.1055 2 17
  117.0708 2.2 19
  119.0856 11.8 103
  121.0632 4.9 43
  121.1014 11.6 102
  123.0809 16.7 146
  123.1155 1.2 10
  129.0723 1.5 13
  131.0867 5.9 51
  133.1008 11.9 104
  135.1169 4.7 41
  137.0969 2 17
  143.0852 3.4 29
  145.1 6.2 54
  147.1176 7 61
  149.0971 3.3 29
  149.1314 2.7 23
  155.0844 2.2 19
  156.0931 1.6 14
  157.1027 4.9 43
  159.1168 8.5 74
  161.1319 5.3 46
  163.1111 2.4 21
  163.1461 1.2 10
  169.0998 2.5 21
  171.1185 5.1 44
  173.1326 3.7 32
  175.1488 3.8 33
  177.1276 3.6 31
  177.1626 2.6 22
  183.1197 1.4 12
  185.1317 4.8 42
  187.1486 3.7 32
  189.1273 1.5 13
  189.163 4.4 38
  197.1314 2.3 20
  199.1498 2 17
  201.1634 4.4 38
  211.1469 4.3 37
  215.1445 1.2 10
  215.1797 1.8 15
  225.1654 1.5 13
  227.1793 8.2 72
  229.1565 1.2 10
  245.1897 2.1 18
  267.2107 3.9 34
  285.221 4.7 41
//