MassBank Record: SM852853



 Vardenafil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM852853
RECORD_TITLE: Vardenafil; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8528

CH$NAME: Vardenafil CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C23H32N6O4S CH$EXACT_MASS: 488.2206 CH$SMILES: CCCC1=NC(C)=C2N1NC(=NC2=O)C1=CC(=CC=C1OCC)S(=O)(=O)N1CCN(CC)CC1 CH$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: KEGG D08668 CH$LINK: PUBCHEM CID:110634 CH$LINK: INCHIKEY SECKRCOLJRRGGV-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 99300
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.499 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 487.2134 MS$FOCUSED_ION: PRECURSOR_M/Z 487.2133 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-000i-0040900000-a78a646244f2fb1f6276 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0326 C7H4N2O- 1 132.0329 -2.13 133.0404 C7H5N2O- 1 133.0407 -2.6 135.0195 C6H3N2O2- 1 135.02 -3.61 137.1542 C7H21O2- 1 137.1547 -3.95 160.1987 H26N5O4- 1 160.199 -2.17 163.0148 C7H3N2O3- 1 163.0149 -0.87 164.0229 C7H4N2O3- 1 164.0227 0.96 204.0242 C9H6N3OS- 2 204.0237 2.41 229.0734 C11H9N4O2- 3 229.0731 1.5 282.1123 C15H14N4O2- 3 282.1122 0.27 285.0994 C14H13N4O3- 2 285.0993 0.25 286.1072 C14H14N4O3- 2 286.1071 0.2 288.086 C13H12N4O4- 2 288.0864 -1.47 310.1432 C9H22N6O4S- 2 310.1429 0.98 459.1822 C21H27N6O4S- 1 459.182 0.37 487.2132 C23H31N6O4S- 1 487.2133 -0.14 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 132.0326 4499.9 12 133.0404 3224.2 8 135.0195 3481.5 9 137.1542 2955.7 8 160.1987 3490.8 9 163.0148 4059.6 11 164.0229 15057.1 40 204.0242 3100.2 8 229.0734 6416.6 17 282.1123 144251.9 392 285.0994 146918.4 400 286.1072 15113.5 41 288.086 5183.3 14 310.1432 4304.2 11 459.1822 251811.3 685 487.2132 366893.4 999 //