ACCESSION: MSBNK-Athens_Univ-AU235904
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.725 min
AC$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 489.2268
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$SPLASH: splash10-000i-0413900000-1a9c3b245dd5726cbeb8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0854 C6H9N5+ 7 151.0852 1.18
152.0885 C5[13]CH9N5+ 1 152.0892 -4.14
169.096 C6H11N5O+ 6 169.0958 1.34
170.0991 C5[13]CH11N5O+ 1 170.0997 -3.49
283.1184 C7H19N6O4S+ 10 283.1183 0.18
284.1253 C7H20N6O4S+ 12 284.1261 -2.9
285.1327 C7H21N6O4S+ 12 285.134 -4.47
297.1329 C21H17N2+ 12 297.1386 -19.26
298.1407 C20[13]CH17N2+ 1 298.1425 -6.02
299.1134 C15H15N4O3+ 12 299.1139 -1.41
300.1167 C14[13]CH15N4O3+ 1 300.1178 -3.61
301.1281 C15H17N4O3+ 13 301.1295 -4.68
311.1501 C17H19N4O2+ 12 311.1503 -0.48
312.1575 C22H20N2+ 11 312.1621 -14.62
313.1621 C21[13]CH20N2+ 1 313.166 -12.56
314.167 C20[13]C2H20N2+ 1 314.1694 -7.51
316.1151 C21H18NS+ 12 316.1154 -1.02
329.1591 C17H21N4O3+ 15 329.1608 -5.14
339.1471 C20H21NO4+ 11 339.1465 1.72
344.1471 C23H22NS+ 13 344.1467 1.06
345.1505 C22[13]CH22NS+ 1 345.1507 -0.52
376.107 C22H12N6O+ 8 376.1067 0.88
377.1261 C20H17N4O4+ 8 377.1244 4.37
378.1274 C19[13]CH17N4O4+ 1 378.1283 -2.42
489.2278 C23H33N6O4S+ 1 489.2279 -0.04
490.23 C22[13]CH33N6O4S+ 1 490.2318 -3.58
491.228 C23H33N6O4[34]S+ 1 491.2242 7.65
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
151.0854 104076 241
152.0885 8528 19
169.096 184552 428
170.0991 14752 34
283.1184 10392 24
284.1253 14188 32
285.1327 6116 14
297.1329 6528 15
298.1407 2416 5
299.1134 57820 134
300.1167 9288 21
301.1281 4000 9
311.1501 3620 8
312.1575 72216 167
313.1621 21384 49
314.167 3012 6
316.1151 3224 7
329.1591 10148 23
339.1471 8504 19
344.1471 42816 99
345.1505 8388 19
376.107 38004 88
377.1261 21656 50
378.1274 5380 12
489.2278 429868 999
490.23 110788 257
491.228 25956 60
//
