ACCESSION: MSBNK-Athens_Univ-AU235903
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 POSITIVE
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 7.733 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 489.2271
MS$FOCUSED_ION: PRECURSOR_M/Z 489.2279
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0000900000-39c2f40a244fad1fe03e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  151.0857 H15N4O3S+ 7 151.0859 -1.71
  169.0959 C6H11N5O+ 6 169.0958 0.4
  299.1132 C15H15N4O3+ 12 299.1139 -2.18
  312.1566 C9H24N6O4S+ 13 312.1574 -2.52
  344.1475 C17H20N4O4+ 12 344.1479 -1.25
  376.1072 C16H18N5O4S+ 8 376.1074 -0.64
  377.1252 C20H17N4O4+ 8 377.1244 1.98
  489.2284 C23H33N6O4S+ 1 489.2279 1.21
  490.231 C22[13]CH33N6O4S+ 1 490.2318 -1.57
  491.2284 C23H33N6O4[34]S+ 1 491.2242 8.65
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  151.0857 12136 14
  169.0959 21452 25
  299.1132 7176 8
  312.1566 8808 10
  344.1475 4792 5
  376.1072 6308 7
  377.1252 4896 5
  489.2284 839388 999
  490.231 227804 271
  491.2284 52056 61
//