ACCESSION: MSBNK-Athens_Univ-AU235958
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 20 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.896 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.2108
MS$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$SPLASH: splash10-000i-0000900000-7e76d641d030c67e42ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  225.031 C12H5N2O3- 7 225.0306 1.98
  350.1195 C19H18N4OS- 9 350.1207 -3.28
  364.132 C15H20N6O3S- 9 364.1323 -0.94
  459.1798 C21H27N6O4S- 1 459.182 -4.86
  460.18 C20[13]CH27N6O4S- 1 460.1848 -10.49
  460.1936 C20[13]CH27N6O4S- 1 460.1848 19.14
  487.2125 C23H31N6O4S- 1 487.2133 -1.66
  488.2163 C22[13]CH31N6O4S- 1 488.2161 0.38
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  225.031 388 48
  350.1195 440 55
  364.132 544 68
  459.1798 2264 283
  460.18 512 64
  460.1936 576 72
  487.2125 7976 999
  488.2163 1592 199
//