MassBank Record: EQ335055



 Alfuzosin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
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ACCESSION: EQ335055
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-1970000000-b3cb9821b3584d86539f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0302 C2H3N2- 1 55.0302 -0.21 64.0191 C4H2N- 1 64.0193 -2.07 65.0145 C3HN2- 1 65.0145 -0.64 65.9985 C3NO- 1 65.9985 -0.26 66.0098 C2N3- 1 66.0098 0.6 67.0302 C3H3N2- 1 67.0302 0.27 69.0347 C4H5O- 1 69.0346 1.62 72.0092 C2H2NO2- 1 72.0091 1.08 77.0146 C4HN2- 1 77.0145 0.76 81.0458 C4H5N2- 1 81.0458 -0.52 84.0455 C4H6NO- 1 84.0455 -0.21 90.0349 C6H4N- 1 90.0349 -0.25 91.0301 C5H3N2- 1 91.0302 -0.9 92.0142 C5H2NO- 1 92.0142 0.14 93.0096 C4HN2O- 1 93.0094 1.22 94.0298 C5H4NO- 1 94.0298 0.13 96.0455 C5H6NO- 1 96.0455 0.03 96.0568 C4H6N3- 1 96.0567 1.03 102.0223 C6H2N2- 1 102.0223 -0.07 105.022 C6H3NO- 1 105.022 0.17 105.0459 C6H5N2- 1 105.0458 0.94 106.0173 C5H2N2O- 1 106.0173 0.27 106.0299 C6H4NO- 1 106.0298 0.5 107.0252 C5H3N2O- 1 107.0251 1.16 114.0561 C5H8NO2- 1 114.0561 0.16 115.0401 C5H7O3- 1 115.0401 0.11 116.0254 C6H2N3- 1 116.0254 -0.01 117.0095 C6HN2O- 1 117.0094 0.54 118.03 C7H4NO- 1 118.0298 1.63 118.0413 C6H4N3- 1 118.0411 2.03 119.0251 C6H3N2O- 1 119.0251 0.12 120.0089 C6H2NO2- 1 120.0091 -1.35 120.0203 C5H2N3O- 1 120.0203 -0.21 120.0329 C6H4N2O- 1 120.0329 -0.01 121.0408 C6H5N2O- 1 121.0407 0.44 122.0244 C6H4NO2- 1 122.0248 -2.56 122.036 C5H4N3O- 1 122.036 0.2 130.0172 C7H2N2O- 1 130.0173 -0.32 131.0251 C7H3N2O- 1 131.0251 0.49 132.0329 C7H4N2O- 1 132.0329 -0.01 132.0565 C7H6N3- 1 132.0567 -2.05 133.028 C6H3N3O- 1 133.0282 -0.98 133.0408 C7H5N2O- 1 133.0407 0.25 134.036 C6H4N3O- 1 134.036 0.33 135.0564 C7H7N2O- 1 135.0564 0.4 143.0252 C8H3N2O- 1 143.0251 1 144.0203 C7H2N3O- 1 144.0203 0.03 145.0282 C7H3N3O- 1 145.0282 0.48 146.0124 C7H2N2O2- 1 146.0122 1.6 146.0248 C8H4NO2- 1 146.0248 0.19 146.036 C7H4N3O- 1 146.036 0.31 147.0201 C7H3N2O2- 1 147.02 0.47 147.0438 C7H5N3O- 1 147.0438 0 148.0279 C7H4N2O2- 1 148.0278 0.64 148.0517 C7H6N3O- 1 148.0516 0.5 149.0356 C7H5N2O2- 1 149.0357 -0.14 149.0469 C6H5N4O- 1 149.0469 0.24 155.119 C8H15N2O- 1 155.119 0.34 157.028 C8H3N3O- 1 157.0282 -0.96 158.0122 C8H2N2O2- 1 158.0122 -0.1 158.036 C8H4N3O- 1 158.036 -0.1 159.0202 C8H3N2O2- 1 159.02 1.13 159.0315 C7H3N4O- 1 159.0312 1.36 159.0437 C8H5N3O- 1 159.0438 -0.38 159.0565 C9H7N2O- 1 159.0564 0.78 160.0517 C8H6N3O- 1 160.0516 0.53 161.0357 C8H5N2O2- 1 161.0357 0.24 161.0476 C7H5N4O- 2 161.0469 4.2 161.0595 C8H7N3O- 1 161.0595 0.31 162.0311 C7H4N3O2- 1 162.0309 1.23 162.0435 C8H6N2O2- 1 162.0435 0.02 162.0544 C7H6N4O- 1 162.0547 -1.97 162.0674 C8H8N3O- 1 162.0673 0.46 163.0515 C8H7N2O2- 1 163.0513 1.28 171.0199 C9H3N2O2- 1 171.02 -0.36 172.0154 C8H2N3O2- 1 172.0152 0.58 172.0518 C9H6N3O- 1 172.0516 0.72 173.0232 C8H3N3O2- 1 173.0231 0.55 173.0356 C9H5N2O2- 1 173.0357 -0.29 173.0469 C8H5N4O- 1 173.0469 -0.08 173.0588 C9H7N3O- 1 173.0595 -3.99 173.0834 C9H9N4- 1 173.0833 0.98 174.0309 C8H4N3O2- 1 174.0309 0.29 174.0547 C8H6N4O- 1 174.0547 0 175.0625 C8H7N4O- 1 175.0625 0.03 176.0465 C8H6N3O2- 1 176.0466 -0.4 176.0703 C8H8N4O- 1 176.0704 -0.22 177.0782 C8H9N4O- 1 177.0782 -0.14 184.0521 C10H6N3O- 2 184.0516 2.63 185.0468 C9H5N4O- 1 185.0469 -0.62 186.0308 C9H4N3O2- 1 186.0309 -0.81 186.0434 C10H6N2O2- 1 186.0435 -0.41 186.0547 C9H6N4O- 1 186.0547 0.06 186.0672 C10H8N3O- 1 186.0673 -0.35 187.0261 C8H3N4O2- 1 187.0261 -0.05 187.0389 C9H5N3O2- 1 187.0387 0.78 187.0625 C9H7N4O- 1 187.0625 -0.08 188.0344 C8H4N4O2- 2 188.034 2.27 188.0466 C9H6N3O2- 1 188.0466 0.27 188.0703 C9H8N4O- 1 188.0704 -0.05 189.0544 C9H7N3O2- 1 189.0544 0.24 189.0781 C9H9N4O- 1 189.0782 -0.29 190.0495 C8H6N4O2- 1 190.0496 -0.44 190.0625 C9H8N3O2- 1 190.0622 1.63 191.0336 C8H5N3O3- 1 191.0336 -0.15 199.0262 C9H3N4O2- 1 199.0261 0.21 199.0625 C10H7N4O- 1 199.0625 -0.17 200.0342 C9H4N4O2- 1 200.034 1.33 200.0466 C10H6N3O2- 1 200.0466 0.35 200.0704 C10H8N4O- 1 200.0704 0.25 201.0419 C9H5N4O2- 1 201.0418 0.45 201.0782 C10H9N4O- 1 201.0782 0.03 202.0497 C9H6N4O2- 1 202.0496 0.62 202.0861 C10H10N4O- 1 202.086 0.5 203.0576 C9H7N4O2- 1 203.0574 0.55 204.0652 C9H8N4O2- 1 204.0653 -0.22 205.0728 C9H9N4O2- 1 205.0731 -1.46 206.0439 C8H6N4O3- 1 206.0445 -3.25 212.0466 C11H6N3O2- 1 212.0466 0.05 213.0419 C10H5N4O2- 1 213.0418 0.66 213.0541 C11H7N3O2- 1 213.0544 -1.15 213.0787 C11H9N4O- 2 213.0782 2.47 214.0623 C11H8N3O2- 1 214.0622 0.37 214.086 C11H10N4O- 1 214.086 0.1 215.0574 C10H7N4O2- 1 215.0574 -0.18 215.0938 C11H11N4O- 1 215.0938 -0.25 216.0653 C10H8N4O2- 1 216.0653 -0.07 216.0772 C11H10N3O2- 1 216.0779 -2.87 216.1015 C11H12N4O- 1 216.1017 -0.65 217.073 C10H9N4O2- 1 217.0731 -0.27 218.081 C10H10N4O2- 1 218.0809 0.12 219.0283 C9H5N3O4- 1 219.0286 -1.02 219.0519 C9H7N4O3- 1 219.0524 -2.21 219.0881 C10H11N4O2- 1 219.0887 -2.83 220.0601 C9H8N4O3- 1 220.0602 -0.54 221.0681 C9H9N4O3- 1 221.068 0.3 227.0578 C11H7N4O2- 2 227.0574 1.37 228.0653 C11H8N4O2- 1 228.0653 0.25 229.0731 C11H9N4O2- 1 229.0731 -0.17 229.1091 C12H13N4O- 1 229.1095 -1.59 230.0809 C11H10N4O2- 1 230.0809 -0.1 231.0888 C11H11N4O2- 1 231.0887 0.05 232.1204 C11H14N5O- 1 232.1204 -0.02 233.1042 C11H13N4O2- 1 233.1044 -0.77 234.0759 C10H10N4O3- 1 234.0758 0.18 242.0808 C12H10N4O2- 1 242.0809 -0.31 243.0886 C12H11N4O2- 1 243.0887 -0.57 244.0965 C12H12N4O2- 1 244.0966 -0.47 245.1043 C12H13N4O2- 1 245.1044 -0.53 248.0911 C11H12N4O3- 1 248.0915 -1.45 257.1042 C13H13N4O2- 1 257.1044 -0.7 259.1073 C12H13N5O2- 1 259.1075 -0.78 259.1199 C13H15N4O2- 1 259.12 -0.65 260.1152 C12H14N5O2- 1 260.1153 -0.57 261.0995 C12H13N4O3- 2 261.0993 0.67 272.0789 C12H10N5O3- 1 272.0789 -0.19 287.1026 C13H13N5O3- 2 287.1024 0.77 288.1229 C14H16N4O3- 2 288.1228 0.39 300.1106 C14H14N5O3- 2 300.1102 1.22 303.1465 C17H21NO4- 2 303.1476 -3.75 315.1345 C17H19N2O4- 2 315.135 -1.84 330.1572 C16H20N5O3- 2 330.1572 0.17 331.1409 C16H19N4O4- 1 331.1412 -0.75 358.152 C17H20N5O4- 1 358.1521 -0.08 PK$NUM_PEAK: 164 PK$PEAK: m/z int. rel.int. 55.0302 250744.4 174 64.0191 1603.1 1 65.0145 13256.2 9 65.9985 38353.1 26 66.0098 22027.1 15 67.0302 39126.5 27 69.0347 5196.9 3 72.0092 80580.8 56 77.0146 31786.1 22 81.0458 1497 1 84.0455 387894 270 90.0349 1761 1 91.0301 13033.1 9 92.0142 18038 12 93.0096 1830.3 1 94.0298 6890.4 4 96.0455 28187.3 19 96.0568 1877.2 1 102.0223 2114.3 1 105.022 4978.5 3 105.0459 2144.4 1 106.0173 2358.9 1 106.0299 5437.7 3 107.0252 4027.2 2 114.0561 267623 186 115.0401 14953.1 10 116.0254 4025.7 2 117.0095 1612.1 1 118.03 8418.6 5 118.0413 2488.4 1 119.0251 770045.9 537 120.0089 4157.9 2 120.0203 4538.1 3 120.0329 49773.1 34 121.0408 23378.9 16 122.0244 1561.2 1 122.036 1976.7 1 130.0172 23460.9 16 131.0251 10611.3 7 132.0329 14526.5 10 132.0565 1573.1 1 133.028 4792.9 3 133.0408 39300.8 27 134.036 1446.7 1 135.0564 1647.5 1 143.0252 4134.8 2 144.0203 272323.6 189 145.0282 549148.2 383 146.0124 7760 5 146.0248 6638.8 4 146.036 52969 36 147.0201 373160.9 260 147.0438 121179.4 84 148.0279 42674.6 29 148.0517 72017.2 50 149.0356 6975.3 4 149.0469 2333 1 155.119 2112.9 1 157.028 1745.3 1 158.0122 100263.2 69 158.036 28751.2 20 159.0202 2166 1 159.0315 11545.4 8 159.0437 28977.5 20 159.0565 4529.8 3 160.0517 1036629.8 723 161.0357 18550.6 12 161.0476 4148.4 2 161.0595 38568 26 162.0311 10905.9 7 162.0435 35509.6 24 162.0544 10723.1 7 162.0674 6850.1 4 163.0515 7053.3 4 171.0199 1510.4 1 172.0154 58516.6 40 172.0518 18603.9 12 173.0232 70513 49 173.0356 57134.8 39 173.0469 94422.2 65 173.0588 27071.2 18 173.0834 6831.4 4 174.0309 34752.8 24 174.0547 587371.7 409 175.0625 830730 579 176.0465 129731.6 90 176.0703 14046.7 9 177.0782 28478.8 19 184.0521 1532.5 1 185.0468 35377 24 186.0308 4027 2 186.0434 1801.7 1 186.0547 6904.2 4 186.0672 7209.4 5 187.0261 58841.1 41 187.0389 37978.7 26 187.0625 240966 168 188.0344 29619.2 20 188.0466 242901.4 169 188.0703 210711.4 146 189.0544 31198.7 21 189.0781 29216.1 20 190.0495 4415.5 3 190.0625 2494.7 1 191.0336 1784 1 199.0262 2279.3 1 199.0625 18710.6 13 200.0342 6938 4 200.0466 23944.1 16 200.0704 76898.1 53 201.0419 385595.7 268 201.0782 72174.5 50 202.0497 824772.6 575 202.0861 906777.4 632 203.0576 1432052.6 999 204.0652 16378.3 11 205.0728 14676.5 10 206.0439 3554.3 2 212.0466 4111.6 2 213.0419 38837.6 27 213.0541 7471.5 5 213.0787 2356.9 1 214.0623 10101.6 7 214.086 11222.3 7 215.0574 79085.7 55 215.0938 128576.1 89 216.0653 187156.8 130 216.0772 10333.4 7 216.1015 53674.1 37 217.073 114512.9 79 218.081 42843.1 29 219.0283 4585.3 3 219.0519 7579.3 5 219.0881 1548.8 1 220.0601 4729.7 3 221.0681 39211.5 27 227.0578 6881.4 4 228.0653 84960.2 59 229.0731 69780.8 48 229.1091 14347 10 230.0809 445435.3 310 231.0888 36711.1 25 232.1204 25818.2 18 233.1042 4013.2 2 234.0759 62334 43 242.0808 2090.3 1 243.0886 169350.8 118 244.0965 228227.8 159 245.1043 28425.5 19 248.0911 1966 1 257.1042 8440 5 259.1073 16957 11 259.1199 6595.5 4 260.1152 39704.1 27 261.0995 4355.2 3 272.0789 4761.5 3 287.1026 13679.2 9 288.1229 2263.9 1 300.1106 2176.6 1 303.1465 5860.6 4 315.1345 2486 1 330.1572 44551.4 31 331.1409 14479.5 10 358.152 56691.5 39 //