MassBank Record: EQ335053



 Alfuzosin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ335053
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (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 434.2043 MS$FOCUSED_ION: PRECURSOR_M/Z 388.199 MS$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: splash10-0aos-0195000000-97624e7dcce906c3a1ee PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0301 C2H3N2- 1 55.0302 -0.94 72.0092 C2H2NO2- 1 72.0091 1.08 84.0455 C4H6NO- 1 84.0455 -0.44 86.0248 C3H4NO2- 1 86.0248 0.67 96.0455 C5H6NO- 1 96.0455 0.03 114.056 C5H8NO2- 1 114.0561 -0.02 115.0401 C5H7O3- 1 115.0401 -0.07 119.025 C6H3N2O- 1 119.0251 -0.89 136.004 C6H2NO3- 1 136.004 -0.12 144.02 C7H2N3O- 1 144.0203 -2.54 147.02 C7H3N2O2- 1 147.02 0.2 158.0117 C8H2N2O2- 1 158.0122 -2.89 160.0517 C8H6N3O- 1 160.0516 0.34 162.0313 C7H4N3O2- 1 162.0309 2.53 162.0435 C8H6N2O2- 1 162.0435 0.39 172.0153 C8H2N3O2- 1 172.0152 0.06 173.023 C8H3N3O2- 1 173.0231 -0.49 173.0356 C9H5N2O2- 1 173.0357 -0.18 174.0307 C8H4N3O2- 1 174.0309 -1.38 174.055 C8H6N4O- 1 174.0547 1.96 175.0623 C8H7N4O- 1 175.0625 -1.17 176.0465 C8H6N3O2- 1 176.0466 -0.11 177.0669 C9H9N2O2- 1 177.067 -0.51 177.0789 C8H9N4O- 2 177.0782 3.93 185.1298 C9H17N2O2- 1 185.1296 1.56 187.0387 C9H5N3O2- 1 187.0387 -0.13 188.0465 C9H6N3O2- 1 188.0466 -0.05 189.0542 C9H7N3O2- 1 189.0544 -0.66 189.0781 C9H9N4O- 1 189.0782 -0.45 190.0625 C9H8N3O2- 1 190.0622 1.42 200.0464 C10H6N3O2- 1 200.0466 -0.5 201.0417 C9H5N4O2- 1 201.0418 -0.29 202.0497 C9H6N4O2- 1 202.0496 0.52 202.0621 C10H8N3O2- 1 202.0622 -0.3 202.086 C10H10N4O- 1 202.086 -0.05 203.0576 C9H7N4O2- 1 203.0574 0.84 203.07 C10H9N3O2- 1 203.07 -0.03 204.0654 C9H8N4O2- 1 204.0653 0.86 204.0778 C10H10N3O2- 1 204.0779 -0.05 205.0491 C9H7N3O3- 1 205.0493 -0.83 205.073 C9H9N4O2- 1 205.0731 -0.48 210.1249 C10H16N3O2- 1 210.1248 0.28 215.0576 C10H7N4O2- 1 215.0574 0.89 215.07 C11H9N3O2- 1 215.07 -0.07 215.0935 C11H11N4O- 1 215.0938 -1.51 216.0653 C10H8N4O2- 1 216.0653 0.07 216.0777 C11H10N3O2- 1 216.0779 -0.6 217.0731 C10H9N4O2- 1 217.0731 0.23 218.081 C10H10N4O2- 1 218.0809 0.16 219.0886 C10H11N4O2- 1 219.0887 -0.86 221.0679 C9H9N4O3- 1 221.068 -0.47 228.0653 C11H8N4O2- 1 228.0653 0.07 229.0728 C11H9N4O2- 1 229.0731 -1.48 229.1096 C12H13N4O- 1 229.1095 0.37 230.0809 C11H10N4O2- 1 230.0809 -0.1 231.0887 C11H11N4O2- 1 231.0887 -0.08 232.0965 C11H12N4O2- 1 232.0966 -0.41 233.1044 C11H13N4O2- 1 233.1044 -0.13 235.0598 C10H9N3O4- 1 235.0599 -0.32 242.1049 C12H12N5O- 2 242.1047 0.56 243.0886 C12H11N4O2- 1 243.0887 -0.45 244.0963 C12H12N4O2- 1 244.0966 -1.16 245.1044 C12H13N4O2- 1 245.1044 -0.08 257.1048 C13H13N4O2- 2 257.1044 1.44 258.1121 C13H14N4O2- 1 258.1122 -0.6 259.1198 C13H15N4O2- 1 259.12 -0.77 260.1152 C12H14N5O2- 1 260.1153 -0.57 273.1356 C14H17N4O2- 1 273.1357 -0.51 274.1311 C13H16N5O2- 2 274.1309 0.48 275.1388 C13H17N5O2- 2 275.1388 0.21 287.1023 C13H13N5O3- 2 287.1024 -0.2 290.1621 C14H20N5O2- 2 290.1622 -0.34 302.1259 C14H16N5O3- 2 302.1259 0.02 303.1335 C14H17N5O3- 2 303.1337 -0.52 329.1252 C16H17N4O4- 1 329.1255 -0.97 330.1215 C15H16N5O4- 1 330.1208 2.07 330.1573 C16H20N5O3- 2 330.1572 0.35 331.1413 C16H19N4O4- 1 331.1412 0.25 342.1564 C17H20N5O3- 1 342.1572 -2.11 343.1279 C16H17N5O4- 1 343.1286 -2.14 344.173 C17H22N5O3- 2 344.1728 0.4 345.144 C16H19N5O4- 1 345.1443 -0.67 358.1522 C17H20N5O4- 1 358.1521 0.34 372.1675 C18H22N5O4- 1 372.1677 -0.69 373.1755 C18H23N5O4- 1 373.1756 -0.14 376.1626 C17H22N5O5- 1 376.1626 -0.14 388.1991 C19H26N5O4- 1 388.199 0.26 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 55.0301 75153.7 16 72.0092 40345.3 9 84.0455 214290.1 48 86.0248 5568.8 1 96.0455 18409.3 4 114.056 416208.8 93 115.0401 15894.5 3 119.025 16600.7 3 136.004 9321 2 144.02 5635.7 1 147.02 59966.2 13 158.0117 6683.1 1 160.0517 30102.7 6 162.0313 102801.5 23 162.0435 520542.8 117 172.0153 15524.5 3 173.023 5597.1 1 173.0356 46753.1 10 174.0307 13588.1 3 174.055 6228.6 1 175.0623 32420.1 7 176.0465 34026.5 7 177.0669 70780.7 15 177.0789 4561.1 1 185.1298 14809.3 3 187.0387 140603.3 31 188.0465 129356.3 29 189.0542 27780.8 6 189.0781 6970.2 1 190.0625 4563 1 200.0464 4989.5 1 201.0417 7770.1 1 202.0497 241641.9 54 202.0621 47417.6 10 202.086 21461.2 4 203.0576 988720.5 223 203.07 636644.9 143 204.0654 4819.3 1 204.0778 28090.2 6 205.0491 7331.5 1 205.073 20132.1 4 210.1249 24671.4 5 215.0576 7581 1 215.07 14144.3 3 215.0935 19884.6 4 216.0653 90571.9 20 216.0777 49086.4 11 217.0731 1705776.1 384 218.081 1456654.9 328 219.0886 18493.1 4 221.0679 8036.4 1 228.0653 24749.3 5 229.0728 6304.5 1 229.1096 4469.4 1 230.0809 730250.1 164 231.0887 672524.1 151 232.0965 5662.5 1 233.1044 289573.1 65 235.0598 26622.8 6 242.1049 7000.8 1 243.0886 355186.3 80 244.0963 153583.6 34 245.1044 2709845 611 257.1048 14941.7 3 258.1121 189594.6 42 259.1198 341557.2 77 260.1152 37792.5 8 273.1356 33304.9 7 274.1311 18022.1 4 275.1388 52466.8 11 287.1023 90796.7 20 290.1621 27323.6 6 302.1259 541424.1 122 303.1335 5704.3 1 329.1252 14804.3 3 330.1215 56914.2 12 330.1573 255693.3 57 331.1413 440027.7 99 342.1564 10923.7 2 343.1279 15303.4 3 344.173 5670.6 1 345.144 80100.9 18 358.1522 4428216.5 999 372.1675 30203.1 6 373.1755 513935.2 115 376.1626 122775.8 27 388.1991 38553.4 8 //