MassBank Record: EQ335002



 Alfuzosin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ335002
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3350

CH$NAME: Alfuzosin CH$NAME: N-{3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl)amino]propyl}tetrahydro-2-furancarboxamide CH$NAME: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C19H27N5O4 CH$EXACT_MASS: 389.20630 CH$SMILES: CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC CH$IUPAC: InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23) CH$LINK: CAS 81403-80-7 CH$LINK: CHEBI 51141 CH$LINK: PUBCHEM 2092 CH$LINK: INCHIKEY WNMJYKCGWZFFKR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2008
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.2132 MS$FOCUSED_ION: PRECURSOR_M/Z 390.2136 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-0119000000-90a7799e494035d224e7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.049 C4H7O+ 1 71.0491 -1.71 86.0599 C4H8NO+ 1 86.06 -1.17 100.0756 C5H10NO+ 1 100.0757 -1 128.0705 C6H10NO2+ 1 128.0706 -0.51 156.1019 C8H14NO2+ 1 156.1019 -0.29 235.1189 C11H15N4O2+ 1 235.119 -0.39 247.1184 C12H15N4O2+ 1 247.119 -2.27 275.1501 C14H19N4O2+ 1 275.1503 -0.7 292.1768 C14H22N5O2+ 2 292.1768 -0.11 375.1899 C18H25N5O4+ 1 375.1901 -0.47 390.2134 C19H28N5O4+ 1 390.2136 -0.54 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 71.049 12175264 14 86.0599 892670.5 1 100.0756 2058512.8 2 128.0705 3063772.5 3 156.1019 135361904 161 235.1189 134347760 160 247.1184 1380493.1 1 275.1501 12011895 14 292.1768 4746932.5 5 375.1899 1211004 1 390.2134 836038080 999 //