ACCESSION: MSBNK-BAFG-CSL23111012648
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-066u-3940000000-5f716d49d214e3b73cf0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.9989 0.5 142
  65.9976 0.6 171
  74.0024 0.2 57
  76.0194 0.2 57
  88.0186 0.3 85
  89.0262 0.5 142
  90.0341 2.6 742
  105.0329 0.2 57
  114.0264 0.3 85
  115.0315 1.2 342
  117.0235 1.1 313
  118.0306 3.3 941
  126.0354 0.2 57
  131.0254 0.4 114
  139.0312 0.4 114
  143.0256 1 285
  153.0478 0.4 114
  154.0411 0.2 57
  155.0491 0.2 57
  171.0321 1.2 342
  181.0414 0.6 171
  182.0346 0.4 114
  195.0319 0.5 142
  209.0478 3.5 999
  210.0573 0.3 85
  215.097 0.2 57
  222.0545 0.4 114
  224.0707 0.2 57
  237.0439 0.6 171
  238.0555 0.3 85
  238.0914 0.2 57
//