MassBank Record: EQ335004



 Alfuzosin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ335004
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-00di-9260000000-591f2bacf7d82aeba7e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.17 57.0446 C2H5N2+ 1 57.0447 -1.31 58.0287 C2H4NO+ 1 58.0287 -0.86 58.0651 C3H8N+ 1 58.0651 -0.44 59.0491 C3H7O+ 1 59.0491 -0.36 69.0335 C4H5O+ 1 69.0335 -0.31 71.0491 C4H7O+ 1 71.0491 -1 81.0334 C5H5O+ 1 81.0335 -1 82.0652 C5H8N+ 1 82.0651 0.54 86.06 C4H8NO+ 1 86.06 -0.93 99.044 C5H7O2+ 1 99.0441 -0.06 100.0756 C5H10NO+ 1 100.0757 -0.7 128.0705 C6H10NO2+ 1 128.0706 -0.82 156.1019 C8H14NO2+ 1 156.1019 -0.1 174.0899 C9H10N4+ 1 174.09 -0.56 179.0815 C9H11N2O2+ 1 179.0815 -0.08 187.0739 C10H9N3O+ 1 187.074 -0.61 189.0768 C9H9N4O+ 1 189.0771 -1.41 190.0847 C9H10N4O+ 1 190.0849 -1.06 191.0815 C10H11N2O2+ 1 191.0815 -0.07 191.0926 C9H11N4O+ 1 191.0927 -0.46 202.061 C10H8N3O2+ 1 202.0611 -0.41 202.0846 C10H10N4O+ 1 202.0849 -1.79 203.0686 C10H9N3O2+ 1 203.0689 -1.76 203.0927 C10H11N4O+ 1 203.0927 -0.18 204.0768 C10H10N3O2+ 1 204.0768 0.43 205.0721 C9H9N4O2+ 1 205.072 0.48 205.084 C10H11N3O2+ 1 205.0846 -2.87 206.0924 C10H12N3O2+ 1 206.0924 -0.21 216.1006 C11H12N4O+ 1 216.1006 -0.01 217.1085 C11H13N4O+ 1 217.1084 0.52 218.0924 C11H12N3O2+ 1 218.0924 0.12 219.0876 C10H11N4O2+ 1 219.0877 -0.05 220.0954 C10H12N4O2+ 1 220.0955 -0.17 222.0874 C10H12N3O3+ 1 222.0873 0.19 229.1083 C12H13N4O+ 1 229.1084 -0.51 230.1163 C12H14N4O+ 1 230.1162 0.21 231.0877 C11H11N4O2+ 1 231.0877 0.25 231.1239 C12H15N4O+ 1 231.124 -0.64 232.0954 C11H12N4O2+ 1 232.0955 -0.38 233.1035 C11H13N4O2+ 2 233.1033 0.85 234.1111 C11H14N4O2+ 1 234.1111 -0.07 235.1189 C11H15N4O2+ 1 235.119 -0.26 245.1033 C12H13N4O2+ 1 245.1033 0.15 246.1109 C12H14N4O2+ 1 246.1111 -0.92 247.1189 C12H15N4O2+ 1 247.119 -0.33 259.1188 C13H15N4O2+ 1 259.119 -0.43 260.1266 C13H16N4O2+ 1 260.1268 -0.68 261.1345 C13H17N4O2+ 1 261.1346 -0.28 273.1343 C14H17N4O2+ 1 273.1346 -1.18 275.1501 C14H19N4O2+ 1 275.1503 -0.59 286.1297 C14H16N5O2+ 1 286.1299 -0.63 287.1375 C14H17N5O2+ 1 287.1377 -0.79 302.1611 C15H20N5O2+ 2 302.1612 -0.07 374.1831 C18H24N5O4+ 1 374.1823 2.08 390.213 C19H28N5O4+ 1 390.2136 -1.57 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 53.0022 885103.1 2 57.0446 428261.4 1 58.0287 586216.1 1 58.0651 5115007 14 59.0491 5286708 14 69.0335 491955.4 1 71.0491 362910592 999 81.0334 425332.2 1 82.0652 602741.3 1 86.06 9884365 27 99.044 725780.6 1 100.0756 13456987 37 128.0705 7861372.5 21 156.1019 75652032 208 174.0899 684257.1 1 179.0815 629463.5 1 187.0739 735835 2 189.0768 411664 1 190.0847 1795194.6 4 191.0815 4979939.5 13 191.0926 8163983 22 202.061 614680.7 1 202.0846 1129165.2 3 203.0686 379030.7 1 203.0927 1591765 4 204.0768 1592458.8 4 205.0721 1052670.9 2 205.084 915458.5 2 206.0924 1452791.5 3 216.1006 2228248 6 217.1085 424806.6 1 218.0924 2074511.5 5 219.0876 64020996 176 220.0954 31078272 85 222.0874 408454.2 1 229.1083 833616.9 2 230.1163 649755.2 1 231.0877 5768895 15 231.1239 2224819.2 6 232.0954 3872594.2 10 233.1035 1654319 4 234.1111 4146716 11 235.1189 93815296 258 245.1033 938849.8 2 246.1109 413452.3 1 247.1189 25593680 70 259.1188 14788244 40 260.1266 3247275.2 8 261.1345 1670180.4 4 273.1343 619981.6 1 275.1501 10336329 28 286.1297 1946562 5 287.1375 411555.4 1 302.1611 1816923.5 5 374.1831 968159.5 2 390.213 675091.8 1 //