MassBank Record: EQ335054



 Alfuzosin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ335054
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 60; 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 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 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: splash10-0udi-0391000000-6d58b29a79c5af262723 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0301 C2H3N2- 1 55.0302 -0.94 65.9985 C3NO- 1 65.9985 0.04 66.0098 C2N3- 1 66.0098 -0.16 69.0346 C4H5O- 1 69.0346 0.89 72.0092 C2H2NO2- 1 72.0091 0.95 77.0145 C4HN2- 1 77.0145 -0.28 84.0455 C4H6NO- 1 84.0455 -0.21 86.0247 C3H4NO2- 1 86.0248 -0.6 92.0143 C5H2NO- 1 92.0142 0.9 94.0298 C5H4NO- 1 94.0298 0.13 96.0455 C5H6NO- 1 96.0455 0.03 114.0561 C5H8NO2- 1 114.0561 0.07 115.0401 C5H7O3- 1 115.0401 -0.07 119.0251 C6H3N2O- 1 119.0251 -0.22 120.0327 C6H4N2O- 1 120.0329 -1.34 121.0409 C6H5N2O- 1 121.0407 1.52 130.017 C7H2N2O- 1 130.0173 -2.24 133.0406 C7H5N2O- 1 133.0407 -1.1 136.004 C6H2NO3- 1 136.004 0.1 144.0203 C7H2N3O- 1 144.0203 -0.18 145.0282 C7H3N3O- 1 145.0282 0.48 146.036 C7H4N3O- 1 146.036 -0.1 147.0201 C7H3N2O2- 1 147.02 0.4 147.0439 C7H5N3O- 1 147.0438 0.34 148.0278 C7H4N2O2- 1 148.0278 0.03 148.0516 C7H6N3O- 1 148.0516 0.1 158.0121 C8H2N2O2- 1 158.0122 -0.54 158.036 C8H4N3O- 1 158.036 0.35 159.0439 C8H5N3O- 1 159.0438 0.69 160.0517 C8H6N3O- 1 160.0516 0.34 161.0356 C8H5N2O2- 1 161.0357 -0.44 161.0594 C8H7N3O- 1 161.0595 -0.56 162.0312 C7H4N3O2- 1 162.0309 1.6 162.0435 C8H6N2O2- 1 162.0435 0.21 163.0514 C8H7N2O2- 1 163.0513 0.61 172.0153 C8H2N3O2- 1 172.0152 0.41 172.0518 C9H6N3O- 1 172.0516 1.19 173.0236 C8H3N3O2- 2 173.0231 3.27 173.0356 C9H5N2O2- 1 173.0357 -0.29 173.0465 C8H5N4O- 1 173.0469 -2.16 174.0308 C8H4N3O2- 1 174.0309 -0.4 174.0547 C8H6N4O- 1 174.0547 -0.05 175.0625 C8H7N4O- 1 175.0625 -0.14 176.0465 C8H6N3O2- 1 176.0466 -0.4 177.0782 C8H9N4O- 1 177.0782 0.03 185.0467 C9H5N4O- 1 185.0469 -1.05 186.0307 C9H4N3O2- 1 186.0309 -1.13 187.0264 C8H3N4O2- 1 187.0261 1.56 187.0387 C9H5N3O2- 1 187.0387 -0.13 187.0624 C9H7N4O- 1 187.0625 -0.67 188.0466 C9H6N3O2- 1 188.0466 0.11 188.0702 C9H8N4O- 1 188.0704 -0.58 189.0544 C9H7N3O2- 1 189.0544 0.13 189.0781 C9H9N4O- 1 189.0782 -0.24 190.0495 C8H6N4O2- 1 190.0496 -0.81 190.0622 C9H8N3O2- 1 190.0622 -0.16 199.0624 C10H7N4O- 1 199.0625 -0.68 200.0463 C10H6N3O2- 1 200.0466 -1.1 200.0705 C10H8N4O- 1 200.0704 0.85 201.0419 C9H5N4O2- 1 201.0418 0.45 201.0785 C10H9N4O- 2 201.0782 1.77 202.0498 C9H6N4O2- 1 202.0496 0.67 202.0861 C10H10N4O- 1 202.086 0.25 203.0575 C9H7N4O2- 1 203.0574 0.3 203.0693 C10H9N3O2- 1 203.07 -3.37 204.0656 C9H8N4O2- 2 204.0653 1.6 204.0773 C10H10N3O2- 1 204.0779 -2.7 205.073 C9H9N4O2- 1 205.0731 -0.58 213.0419 C10H5N4O2- 1 213.0418 0.43 213.0546 C11H7N3O2- 1 213.0544 0.92 214.0858 C11H10N4O- 1 214.086 -0.98 215.0574 C10H7N4O2- 1 215.0574 -0.04 215.0937 C11H11N4O- 1 215.0938 -0.44 216.0653 C10H8N4O2- 1 216.0653 0.17 216.0773 C11H10N3O2- 1 216.0779 -2.68 216.1012 C11H12N4O- 1 216.1017 -1.99 217.0731 C10H9N4O2- 1 217.0731 -0.04 218.0809 C10H10N4O2- 1 218.0809 -0.02 219.0887 C10H11N4O2- 1 219.0887 -0.22 220.06 C9H8N4O3- 1 220.0602 -0.95 221.068 C9H9N4O3- 1 221.068 0.07 228.0654 C11H8N4O2- 1 228.0653 0.55 229.0731 C11H9N4O2- 1 229.0731 0.09 229.1095 C12H13N4O- 1 229.1095 0.2 230.081 C11H10N4O2- 1 230.0809 0.11 231.0887 C11H11N4O2- 1 231.0887 -0.34 232.1203 C11H14N5O- 1 232.1204 -0.19 233.1041 C11H13N4O2- 1 233.1044 -1.11 234.0758 C10H10N4O3- 1 234.0758 -0.21 235.0597 C10H9N3O4- 1 235.0599 -0.7 242.0809 C12H10N4O2- 1 242.0809 -0.14 242.1053 C12H12N5O- 2 242.1047 2.42 243.0886 C12H11N4O2- 1 243.0887 -0.45 244.0965 C12H12N4O2- 1 244.0966 -0.34 245.1043 C12H13N4O2- 1 245.1044 -0.32 257.1042 C13H13N4O2- 1 257.1044 -0.7 258.1121 C13H14N4O2- 1 258.1122 -0.6 259.1072 C12H13N5O2- 1 259.1075 -1.02 259.12 C13H15N4O2- 1 259.12 -0.31 260.1152 C12H14N5O2- 1 260.1153 -0.34 261.0996 C12H13N4O3- 2 261.0993 0.9 272.0791 C12H10N5O3- 2 272.0789 0.72 274.1307 C13H16N5O2- 1 274.1309 -1.09 275.1386 C13H17N5O2- 1 275.1388 -0.67 287.1023 C13H13N5O3- 2 287.1024 -0.2 288.123 C14H16N4O3- 2 288.1228 0.8 300.1098 C14H14N5O3- 1 300.1102 -1.24 302.1256 C14H16N5O3- 1 302.1259 -0.8 303.1461 C17H21NO4- 2 303.1476 -4.87 315.135 C17H19N2O4- 2 315.135 -0.19 329.1261 C16H17N4O4- 1 329.1255 1.71 330.1572 C16H20N5O3- 2 330.1572 0.26 331.1413 C16H19N4O4- 1 331.1412 0.34 343.1284 C16H17N5O4- 1 343.1286 -0.62 344.1717 C17H22N5O3- 1 344.1728 -3.23 358.1522 C17H20N5O4- 1 358.1521 0.34 372.1671 C18H22N5O4- 1 372.1677 -1.61 376.1627 C17H22N5O5- 1 376.1626 0.1 PK$NUM_PEAK: 118 PK$PEAK: m/z int. rel.int. 55.0301 85905.4 26 65.9985 7607.6 2 66.0098 6513.4 2 69.0346 5662.9 1 72.0092 88358.6 27 77.0145 8589.3 2 84.0455 438537.7 137 86.0247 7772.9 2 92.0143 4894.4 1 94.0298 4810.6 1 96.0455 35518.6 11 114.0561 533342 166 115.0401 38948.4 12 119.0251 302296.5 94 120.0327 6419.5 2 121.0409 10010.7 3 130.017 5277.3 1 133.0406 6573.1 2 136.004 4506.9 1 144.0203 82825.5 25 145.0282 97466.8 30 146.036 12502.9 3 147.0201 275572.1 86 147.0439 36602 11 148.0278 8686 2 148.0516 28320.1 8 158.0121 46735.6 14 158.036 8592 2 159.0439 16992.1 5 160.0517 590305 184 161.0356 7511.8 2 161.0594 13737.5 4 162.0312 60458.2 18 162.0435 217364 68 163.0514 8428.9 2 172.0153 79310.3 24 172.0518 5404.1 1 173.0236 36584.5 11 173.0356 105869.6 33 173.0465 13111.6 4 174.0308 34505.8 10 174.0547 193515.8 60 175.0625 610134.7 190 176.0465 173643.8 54 177.0782 35379.1 11 185.0467 5144.7 1 186.0307 4272.8 1 187.0264 11271.7 3 187.0387 81510.5 25 187.0624 38470.1 12 188.0466 322312.2 100 188.0702 85310.9 26 189.0544 53782.6 16 189.0781 35925 11 190.0495 6485.9 2 190.0622 9380.5 2 199.0624 5307.5 1 200.0463 19064.9 5 200.0705 36374.2 11 201.0419 170072.1 53 201.0785 15415.5 4 202.0498 1141783.5 357 202.0861 506598.4 158 203.0575 3191460 999 203.0693 175876.3 55 204.0656 18011.8 5 204.0773 11919.1 3 205.073 31996.3 10 213.0419 6921.8 2 213.0546 6746 2 214.0858 5366.1 1 215.0574 63626.3 19 215.0937 154201.8 48 216.0653 345649.7 108 216.0773 35760.2 11 216.1012 32382.4 10 217.0731 705863.9 220 218.0809 474487.9 148 219.0887 17260.7 5 220.06 6248.1 1 221.068 50698 15 228.0654 130647.2 40 229.0731 29170.4 9 229.1095 20989.5 6 230.081 1586356.6 496 231.0887 277210.3 86 232.1203 16233.8 5 233.1041 17818.8 5 234.0758 38297.8 11 235.0597 6701 2 242.0809 6383.1 1 242.1053 8085.4 2 243.0886 596020.5 186 244.0965 569013 178 245.1043 514468.8 161 257.1042 29369.2 9 258.1121 21648.9 6 259.1072 40773.6 12 259.12 116331.1 36 260.1152 117795.8 36 261.0996 14395 4 272.0791 4950.2 1 274.1307 5235.2 1 275.1386 13500.2 4 287.1023 110459.7 34 288.123 4474.4 1 300.1098 5833.1 1 302.1256 45525.5 14 303.1461 23915.6 7 315.135 14430.6 4 329.1261 4405.2 1 330.1572 366737.5 114 331.1413 198818.4 62 343.1284 26766.7 8 344.1717 5361.7 1 358.1522 1329321.9 416 372.1671 9430.5 2 376.1627 26994.8 8 //