ACCESSION: MSBNK-BAFG-CSL23111012644
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-00kr-0490000000-e267b95bc85b85cbe4c0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  89.0268 0.4 57
  90.0342 2.4 347
  117.025 1.3 188
  118.03 5.4 781
  132.0346 0.4 57
  143.0269 1 144
  155.0404 0.4 57
  157.0378 0.4 57
  169.0407 0.4 57
  170.0375 0.6 86
  171.0304 1 144
  181.0411 0.8 115
  183.0446 0.7 101
  186.0553 1 144
  195.0316 1 144
  196.0411 0.5 72
  196.0728 0.8 115
  199.0417 0.4 57
  209.0481 5.3 767
  210.0561 0.9 130
  211.0638 0.8 115
  211.0862 0.3 43
  215.0943 3.2 463
  222.0615 0.4 57
  223.0629 0.9 130
  224.0749 0.6 86
  237.0432 4.3 622
  238.0502 6.9 999
  238.0895 1.7 246
  239.0577 1.5 217
  239.0961 0.4 57
  251.0613 0.7 101
  252.06 0.4 57
  253.0748 1 144
  253.1103 1.7 246
  266.0803 1.1 159
  267.0905 0.8 115
  281.1048 1.5 217
  282.1143 1.3 188
//