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MassBank Record: AU235905

Vardenafil; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: AU235905
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.744 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$FOCUSED_ION: BASE_PEAK 489.2277
MS$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$SPLASH: splash10-014i-0926000000-c6700ed89ca487b3f800
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0907 C7H11N2+ 4 123.0917 -8.1
  149.0694 C6H7N5+ 7 149.0696 -1.33
  151.0857 C6H9N5+ 7 151.0852 2.73
  152.0887 C5[13]CH9N5+ 1 152.0892 -3.04
  167.0797 C6H9N5O+ 6 167.0802 -2.86
  169.0961 C8H13N2O2+ 6 169.0972 -6.08
  170.0994 C7[13]CH13N2O2+ 1 170.1011 -9.6
  171.1008 C8H13N2O[18]O+ 1 171.1019 -6.58
  256.0953 C13H12N4O2+ 9 256.0955 -0.57
  283.1181 C7H19N6O4S+ 11 283.1183 -0.56
  284.1256 C17H18NO3+ 11 284.1281 -8.72
  285.1316 C16[13]CH18NO3+ 1 285.132 -1.51
  286.1387 C18H22OS+ 11 286.1386 0.49
  294.0886 C18H14O4+ 11 294.0887 -0.35
  296.1264 C8H20N6O4S+ 10 296.1261 0.95
  297.134 C18H19NO3+ 11 297.1359 -6.4
  298.1395 C17[13]CH19NO3+ 1 298.1398 -1.32
  299.1135 C15H15N4O3+ 12 299.1139 -1.35
  300.1167 C14[13]CH15N4O3+ 1 300.1178 -3.52
  301.1288 C15H17N4O3+ 12 301.1295 -2.54
  311.1497 C9H23N6O4S+ 11 311.1496 0.45
  312.158 C17H20N4O2+ 11 312.1581 -0.15
  313.1614 C16[13]CH20N4O2+ 1 313.162 -1.82
  314.1638 C15[13]C2H20N4O2+ 1 314.1653 -4.75
  316.117 C18H20O3S+ 11 316.1128 13.42
  317.1178 C17[13]CH20O3S+ 1 317.1167 3.64
  328.1161 C16H16N4O4+ 12 328.1166 -1.45
  329.1602 C17H21N4O3+ 14 329.1608 -1.81
  331.0862 C15H15N4O3S+ 10 331.0859 0.75
  339.1493 C23H19N2O+ 11 339.1492 0.43
  344.148 C23H22NS+ 11 344.1467 3.74
  345.1507 C22[13]CH22NS+ 1 345.1507 0.05
  346.1533 C21[13]C2H22NS+ 1 346.154 -2.09
  349.0955 C21H11N5O+ 8 349.0958 -0.78
  376.1066 C22H12N6O+ 8 376.1067 -0.17
  377.1265 C20H17N4O4+ 9 377.1244 5.44
  378.1295 C19[13]CH17N4O4+ 1 378.1283 3.04
  489.2274 C23H33N6O4S+ 1 489.2279 -0.85
  490.23 C22[13]CH33N6O4S+ 1 490.2318 -3.68
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  123.0907 4040 10
  149.0694 3516 9
  151.0857 150212 404
  152.0887 12620 33
  167.0797 4960 13
  169.0961 371408 999
  170.0994 27552 74
  171.1008 2180 5
  256.0953 4600 12
  283.1181 8484 22
  284.1256 33240 89
  285.1316 9560 25
  286.1387 1920 5
  294.0886 2024 5
  296.1264 2756 7
  297.134 14944 40
  298.1395 3464 9
  299.1135 85148 229
  300.1167 13716 36
  301.1288 7400 19
  311.1497 2844 7
  312.158 136720 367
  313.1614 29700 79
  314.1638 3604 9
  316.117 12916 34
  317.1178 2632 7
  328.1161 2644 7
  329.1602 5196 13
  331.0862 2272 6
  339.1493 2912 7
  344.148 95408 256
  345.1507 18208 48
  346.1533 3028 8
  349.0955 3488 9
  376.1066 25880 69
  377.1265 18200 48
  378.1295 4080 10
  489.2274 41228 110
  490.23 12032 32
//

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