ACCESSION: MSBNK-BAFG-CSL23111012650
RECORD_TITLE: Sildenafil; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000i-0190000000-9650e019ecde3dd15300
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  90.0342 2.7 238
  117.0225 0.9 79
  118.0294 5.1 450
  143.0278 0.8 70
  170.0361 1.7 150
  183.0435 0.7 61
  196.0436 1.1 97
  199.04 1 88
  209.0457 5.2 459
  210.0549 1 88
  211.0634 1 88
  211.0785 0.6 53
  215.094 4.9 433
  222.0671 0.6 53
  223.068 0.7 61
  224.0417 0.7 61
  224.0716 0.9 79
  237.0422 4.8 424
  238.0503 11.3 999
  238.086 2.7 238
  239.0573 4 353
  239.0938 1.1 97
  251.0585 1.7 150
  252.0658 1.5 132
  253.0742 4 353
  253.1108 3.9 344
  266.0823 2.4 212
  267.0894 0.8 70
  281.1063 3.6 318
  282.1118 5.6 495
//