ACCESSION: MSBNK-BAFG-CSL23111012638
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.10
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$NAME: Sildenafil
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₃₀N₆O₄S
CH$EXACT_MASS: 474.2049
CH$SMILES: CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
CH$IUPAC: InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
CH$LINK: CAS 139755-83-2
CH$LINK: INCHIKEY BNRNXUUZRGQAQC-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 7.283 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 473.1976
MS$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$SPLASH: splash10-0670-2690000000-9f2015baf67a4f363d91
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  41.9977 0.4 57
  65.998 0.6 85
  89.0297 0.4 57
  90.0344 3.2 456
  115.0309 1.1 156
  117.0219 1.5 214
  118.0309 5 713
  143.0272 1 142
  144.0255 0.4 57
  153.049 0.5 71
  169.0321 0.6 85
  171.0299 0.9 128
  181.038 0.8 114
  183.037 0.4 57
  186.0556 0.5 71
  195.0335 0.8 114
  196.0414 0.4 57
  196.0741 0.6 85
  199.042 0.6 85
  209.0474 7 999
  211.0441 0.5 71
  211.0634 0.4 57
  215.0946 1.5 214
  223.0635 0.7 99
  224.0697 0.5 71
  237.0433 2.6 371
  238.051 4.6 656
  239.061 0.7 99
  253.0772 0.5 71
  253.1108 0.5 71
//