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MassBank Record: AU235959

Vardenafil; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU235959
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2359

CH$NAME: Vardenafil
CH$NAME: CID 110634
CH$NAME: 2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H32N6O4S
CH$EXACT_MASS: 488.2205745
CH$SMILES: CCCC1=NC(C)=C2N1NC(=NC2=O)C1=C(OCC)C=CC(=C1)S(=O)(=O)N1CCN(CC)CC1
CH$IUPAC: InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
CH$LINK: CAS 224785-90-4
CH$LINK: CHEBI 46295
CH$LINK: KEGG D08668
CH$LINK: INCHIKEY SECKRCOLJRRGGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 99300
CH$LINK: COMPTOX DTXSID3048318
CH$LINK: PUBCHEM CID:135400189

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.858 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.2105
MS$FOCUSED_ION: PRECURSOR_M/Z 487.2133
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0031900000-7931333e43ecbe70cc38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.0314 C12H5N2O3- 7 225.0306 3.92
  282.1121 C15H14N4O2- 9 282.1122 -0.46
  285.0967 C17H17O2S- 12 285.0955 4.34
  286.0988 C16[13]CH17O2S- 1 286.0983 1.91
  314.0979 C18H18O3S- 11 314.0982 -0.96
  364.127 C18H16N6O3- 9 364.1289 -5.38
  365.1304 C17[13]CH16N6O3- 1 365.1317 -3.68
  459.1798 C21H27N6O4S- 1 459.182 -4.75
  460.1854 C20[13]CH27N6O4S- 1 460.1848 1.22
  461.1845 C21H27N6O4[34]S- 1 461.1772 15.72
  487.2144 C23H31N6O4S- 1 487.2133 2.26
  488.2164 C22[13]CH31N6O4S- 1 488.2161 0.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  225.0314 2800 301
  282.1121 1212 130
  285.0967 1404 151
  286.0988 348 37
  314.0979 368 39
  364.127 1324 142
  365.1304 328 35
  459.1798 9272 999
  460.1854 2064 222
  461.1845 628 67
  487.2144 3044 327
  488.2164 656 70
//

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