ACCESSION: MSBNK-Athens_Univ-AU235906
RECORD_TITLE: Vardenafil; LC-ESI-QTOF; MS2; CE: Ramp 25.4-38.1 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 Ramp 25.4-38.1 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$CHROMATOGRAPHY: RETENTION_TIME 7.762 min
AC$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 489.2275
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$SPLASH: splash10-000i-0101900000-5b81cb740864d6c35a81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0645 C3H8N+ 1 58.0651 -10.03
72.0799 C4H10N+ 1 72.0808 -11.57
151.0857 H15N4O3S+ 7 151.0859 -1.47
169.096 C6H11N5O+ 6 169.0958 1.18
170.0995 C5[13]CH11N5O+ 1 170.0997 -1.09
283.1188 C15H15N4O2+ 9 283.119 -0.41
284.1251 C7H20N6O4S+ 12 284.1261 -3.66
299.1129 C18H19O2S+ 12 299.11 9.66
300.1157 C17[13]CH19O2S+ 1 300.1139 5.97
312.1579 C19H22NO3+ 12 312.1594 -5.03
313.1629 C18[13]CH22NO3+ 1 313.1633 -1.21
329.1598 C17H21N4O3+ 14 329.1608 -3.21
339.1476 C21H17N5+ 10 339.1478 -0.67
344.1472 C23H22NS+ 13 344.1467 1.33
345.1503 C22[13]CH22NS+ 1 345.1507 -1.12
376.1068 C22H12N6O+ 8 376.1067 0.21
377.1269 C23H15N5O+ 9 377.1271 -0.58
489.2283 C23H33N6O4S+ 1 489.2279 0.89
490.2307 C22[13]CH33N6O4S+ 1 490.2318 -2.07
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
58.0645 3720 8
72.0799 6252 14
151.0857 20008 44
169.096 65200 146
170.0995 4096 9
283.1188 3112 6
284.1251 4180 9
299.1129 17432 39
300.1157 2628 5
312.1579 16732 37
313.1629 5056 11
329.1598 3640 8
339.1476 2880 6
344.1472 17428 39
345.1503 2772 6
376.1068 13124 29
377.1269 8364 18
489.2283 445940 999
490.2307 149904 335
//
