ACCESSION: MSBNK-Athens_Univ-AU235960
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.856 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 487.2118
MS$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$SPLASH: splash10-055r-0091200000-74cac0a8c4e6f18b2567
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  164.0237 C7H4N2O3- 6 164.0227 5.79
  225.0329 C12H5N2O3- 9 225.0306 10.38
  226.0331 C11[13]CH5N2O3- 1 226.0334 -1.41
  229.0753 C13H11NO3- 7 229.0744 3.61
  244.0934 C15H16OS- 10 244.0927 2.9
  271.0829 C13H11N4O3- 10 271.0837 -2.92
  282.1096 C15H14N4O2- 12 282.1122 -9.21
  283.1152 C14[13]CH14N4O2- 1 283.115 0.76
  285.0981 C16H15NO4- 11 285.1007 -8.99
  286.1033 C15[13]CH15NO4- 1 286.1035 -0.65
  310.1409 C20H22OS- 13 310.1397 4.08
  313.0982 C20H13N2O2- 9 313.0983 -0.01
  314.1032 C15H14N4O4- 10 314.1021 3.76
  318.0977 C20H16NOS- 13 318.0958 5.93
  342.1375 C22H18N2O2- 10 342.1374 0.36
  459.1791 C21H27N6O4S- 1 459.182 -6.29
  460.1813 C20[13]CH27N6O4S- 1 460.1848 -7.69
  461.1898 C21H29N6O4S- 1 461.1976 -17.1
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  164.0237 680 113
  225.0329 5236 872
  226.0331 592 98
  229.0753 320 53
  244.0934 648 108
  271.0829 308 51
  282.1096 4976 829
  283.1152 888 148
  285.0981 5992 999
  286.1033 1220 203
  310.1409 476 79
  313.0982 320 53
  314.1032 1148 191
  318.0977 344 57
  342.1375 372 62
  459.1791 4884 814
  460.1813 1028 171
  461.1898 428 71
//