ACCESSION: MSBNK-BAFG-CSL2311092999
RECORD_TITLE: 17alpha-Methyltestosterone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a6v-9600000000-fdf08e8129da0aa5f4b7
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  43.0261 2.2 52
  43.0336 1 23
  55.0223 1.2 28
  55.0596 2.5 59
  65.0427 2 47
  66.0502 0.5 11
  67.0577 7.2 171
  69.0723 2.8 66
  77.042 14.3 340
  77.073 0.6 14
  79.0572 26.2 624
  81.0721 16.3 388
  83.0513 3.3 78
  91.0561 19.8 472
  93.0711 9.8 233
  94.0432 0.7 16
  95.052 0.6 14
  95.087 6.1 145
  97.0666 41.9 999
  97.098 1.1 26
  103.0555 1.5 35
  105.0703 12.2 290
  107.0503 1.6 38
  107.0851 3.7 88
  108.06 0.7 16
  109.0654 38.5 917
  115.0553 2.1 50
  116.0619 1 23
  117.0699 2.6 61
  119.0866 7.1 169
  121.0645 2.5 59
  121.1003 1.4 33
  123.0802 7.5 178
  123.1144 0.5 11
  127.0561 0.7 16
  128.062 2.4 57
  129.0709 3 71
  130.0779 1.3 30
  131.0859 2.5 59
  133.1009 2.7 64
  141.0681 1.7 40
  142.078 1.9 45
  143.0842 1.4 33
  144.0934 1.3 30
  145.1015 1.7 40
  147.1164 0.5 11
  149.0977 0.6 14
  153.0704 0.5 11
  155.0861 1.2 28
  156.0949 0.9 21
  157.0995 1.8 42
  159.1153 1.2 28
  161.1341 0.5 11
  167.0839 0.8 19
  169.1005 1.2 28
  171.1167 0.7 16
  173.1294 0.5 11
  181.1025 0.5 11
  185.1305 0.8 19
  197.1338 0.6 14
//