ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: INCHIKEY
SECKRCOLJRRGGV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
99300
CH$LINK: COMPTOX
DTXSID3048318
CH$LINK: PUBCHEM
CID:135400189
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//
