ACCESSION: MSBNK-Eawag-EQ335006
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: PUBCHEM
CID:2092
CH$LINK: INCHIKEY
WNMJYKCGWZFFKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2008
CH$LINK: COMPTOX
DTXSID6048549
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-9340000000-f708562f3998488d7fce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.52
55.0542 C4H7+ 1 55.0542 -1.21
56.0495 C3H6N+ 1 56.0495 0.79
57.0447 C2H5N2+ 1 57.0447 -0.43
58.0288 C2H4NO+ 1 58.0287 0.17
58.0651 C3H8N+ 1 58.0651 -0.1
59.0491 C3H7O+ 1 59.0491 -0.02
67.9892 C3O2+ 1 67.9893 -1.04
69.0334 C4H5O+ 1 69.0335 -1.03
70.0651 C4H8N+ 1 70.0651 -0.37
71.0491 C4H7O+ 1 71.0491 -0.72
80.0494 C5H6N+ 1 80.0495 -0.32
81.0334 C5H5O+ 1 81.0335 -1.37
82.065 C5H8N+ 1 82.0651 -0.92
86.06 C4H8NO+ 1 86.06 -0.47
100.0757 C5H10NO+ 1 100.0757 -0.2
105.0447 C6H5N2+ 1 105.0447 -0.23
106.0525 C6H6N2+ 1 106.0525 -0.37
107.0603 C6H7N2+ 1 107.0604 -0.51
118.0525 C7H6N2+ 1 118.0525 0
119.0606 C7H7N2+ 1 119.0604 1.72
120.0445 C7H6NO+ 1 120.0444 1.08
128.0705 C6H10NO2+ 1 128.0706 -0.51
130.0525 C8H6N2+ 1 130.0525 -0.07
131.0605 C8H7N2+ 1 131.0604 0.65
133.0396 C7H5N2O+ 1 133.0396 -0.07
133.0635 C7H7N3+ 1 133.0634 0.24
134.0475 C7H6N2O+ 1 134.0475 0.49
135.0553 C7H7N2O+ 1 135.0553 -0.14
144.0559 C8H6N3+ 1 144.0556 1.85
145.0396 C8H5N2O+ 1 145.0396 -0.13
145.0634 C8H7N3+ 1 145.0634 -0.06
145.0761 C9H9N2+ 1 145.076 0.38
146.0712 C8H8N3+ 1 146.0713 -0.16
147.0318 C8H5NO2+ 1 147.0315 1.97
147.0553 C8H7N2O+ 1 147.0553 -0.2
147.0664 C7H7N4+ 1 147.0665 -0.83
148.0393 C8H6NO2+ 1 148.0393 0.03
148.063 C8H8N2O+ 1 148.0631 -1.04
149.071 C8H9N2O+ 1 149.0709 0.41
150.055 C8H8NO2+ 1 150.055 0.57
156.102 C8H14NO2+ 1 156.1019 0.42
159.0551 C9H7N2O+ 1 159.0553 -1.13
160.0504 C8H6N3O+ 1 160.0505 -0.86
161.0345 C8H5N2O2+ 1 161.0346 -0.4
161.0585 C8H7N3O+ 1 161.0584 1.16
161.0713 C9H9N2O+ 1 161.0709 2.36
161.0822 C8H9N4+ 1 161.0822 -0.08
162.0424 C8H6N2O2+ 1 162.0424 0.07
162.0662 C8H8N3O+ 1 162.0662 0.07
162.09 C8H10N4+ 1 162.09 -0.05
163.0502 C8H7N2O2+ 1 163.0502 -0.09
163.0977 C8H11N4+ 1 163.0978 -0.51
172.0504 C9H6N3O+ 1 172.0505 -0.92
173.0344 C9H5N2O2+ 1 173.0346 -0.77
173.0584 C9H7N3O+ 1 173.0584 0.33
173.0824 C9H9N4+ 1 173.0822 1.08
174.0662 C9H8N3O+ 1 174.0662 -0.05
174.09 C9H10N4+ 1 174.09 0.19
175.0502 C9H7N2O2+ 1 175.0502 -0.02
175.0742 C9H9N3O+ 1 175.074 1.01
175.0979 C9H11N4+ 1 175.0978 0.21
176.058 C9H8N2O2+ 1 176.058 -0.16
176.0691 C8H8N4O+ 1 176.0693 -0.75
177.0659 C9H9N2O2+ 1 177.0659 -0.02
177.0776 C8H9N4O+ 2 177.0771 2.95
179.0814 C9H11N2O2+ 1 179.0815 -0.36
186.0901 C10H10N4+ 1 186.09 0.6
187.0975 C10H11N4+ 1 187.0978 -1.67
188.0454 C9H6N3O2+ 1 188.0455 -0.02
189.0531 C9H7N3O2+ 1 189.0533 -0.73
189.066 C10H9N2O2+ 1 189.0659 0.56
189.077 C9H9N4O+ 1 189.0771 -0.3
190.061 C9H8N3O2+ 1 190.0611 -0.38
190.0848 C9H10N4O+ 1 190.0849 -0.33
191.0816 C10H11N2O2+ 1 191.0815 0.4
191.0927 C9H11N4O+ 1 191.0927 -0.25
201.0771 C10H9N4O+ 1 201.0771 0.11
201.113 C11H13N4+ 2 201.1135 -2.25
202.0611 C10H8N3O2+ 1 202.0611 -0.11
202.0849 C10H10N4O+ 1 202.0849 -0.01
202.1216 C11H14N4+ 1 202.1213 1.25
203.0927 C10H11N4O+ 1 203.0927 -0.28
204.0643 C9H8N4O2+ 1 204.0642 0.7
204.0768 C10H10N3O2+ 1 204.0768 0.08
205.072 C9H9N4O2+ 1 205.072 0.19
205.0844 C10H11N3O2+ 1 205.0846 -0.87
206.056 C9H8N3O3+ 1 206.056 0.06
206.0799 C9H10N4O2+ 1 206.0798 0.4
206.0925 C10H12N3O2+ 1 206.0924 0.28
214.0612 C11H8N3O2+ 1 214.0611 0.41
217.0721 C10H9N4O2+ 1 217.072 0.31
217.1083 C11H13N4O+ 1 217.1084 -0.4
218.08 C10H10N4O2+ 1 218.0798 0.61
218.0923 C11H12N3O2+ 1 218.0924 -0.52
219.0877 C10H11N4O2+ 1 219.0877 0.31
220.0955 C10H12N4O2+ 1 220.0955 0.01
229.072 C11H9N4O2+ 1 229.072 0.21
229.1084 C12H13N4O+ 1 229.1084 -0.03
231.0877 C11H11N4O2+ 1 231.0877 0.12
232.0954 C11H12N4O2+ 1 232.0955 -0.25
233.1033 C11H13N4O2+ 1 233.1033 0.03
235.0824 C10H11N4O3+ 1 235.0826 -0.54
235.1189 C11H15N4O2+ 1 235.119 -0.35
245.1031 C12H13N4O2+ 1 245.1033 -0.7
247.1188 C12H15N4O2+ 1 247.119 -0.78
257.1032 C13H13N4O2+ 1 257.1033 -0.59
259.119 C13H15N4O2+ 2 259.119 0.18
286.1295 C14H16N5O2+ 1 286.1299 -1.05
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0022 2784622.5 11
53.0386 433172.8 1
53.9975 495680.8 2
55.0179 623193.7 2
55.0542 414324.3 1
56.0495 314997 1
57.0447 4973137 20
58.0288 1562448.6 6
58.0651 4405697.5 18
59.0491 3336320.2 13
67.9892 658663.9 2
69.0334 623990.5 2
70.0651 337594.2 1
71.0491 242547584 999
80.0494 460021.3 1
81.0334 689628.8 2
82.065 586386.6 2
86.06 5165813 21
100.0757 895823.6 3
105.0447 1004375 4
106.0525 852217.2 3
107.0603 378074.9 1
118.0525 942843.8 3
119.0606 729968.4 3
120.0445 759485.6 3
128.0705 413743.9 1
130.0525 552216.5 2
131.0605 319011 1
133.0396 3911972 16
133.0635 350304.8 1
134.0475 790531.8 3
135.0553 2726777.2 11
144.0559 320080.4 1
145.0396 706522.1 2
145.0634 579286.9 2
145.0761 364376.2 1
146.0712 555639.7 2
147.0318 636916.7 2
147.0553 11104337 45
147.0664 1727147.8 7
148.0393 361952.8 1
148.063 616450.1 2
149.071 4342592.5 17
150.055 1931040.5 7
156.102 1880762.6 7
159.0551 305407.8 1
160.0504 1079389.9 4
161.0345 577820.2 2
161.0585 839675.2 3
161.0713 657344.6 2
161.0822 1264949.2 5
162.0424 798683.3 3
162.0662 1652130.5 6
162.09 5085748.5 20
163.0502 2024605.4 8
163.0977 942688.6 3
172.0504 431881.4 1
173.0344 370007.5 1
173.0584 464991.9 1
173.0824 1131559 4
174.0662 3000074.2 12
174.09 4413269 18
175.0502 7223580.5 29
175.0742 623447 2
175.0979 641830.4 2
176.058 1839437.6 7
176.0691 1040885.2 4
177.0659 6568944.5 27
177.0776 358905.2 1
179.0814 420598.9 1
186.0901 712576.1 2
187.0975 386010.3 1
188.0454 1402031.2 5
189.0531 454827.4 1
189.066 1036703.8 4
189.077 6130512 25
190.061 3869251 15
190.0848 2962340.5 12
191.0816 3658677.2 15
191.0927 13361229 55
201.0771 495230.3 2
201.113 291471 1
202.0611 7102575.5 29
202.0849 556747.9 2
202.1216 791436.6 3
203.0927 5397907.5 22
204.0643 885638.9 3
204.0768 4132197 17
205.072 2012926.2 8
205.0844 708843.5 2
206.056 567049.8 2
206.0799 804082.9 3
206.0925 1330713.6 5
214.0612 410625.8 1
217.0721 4311935.5 17
217.1083 360514.7 1
218.08 1509873.2 6
218.0923 440596 1
219.0877 77388352 318
220.0955 1618916.2 6
229.072 1026035.2 4
229.1084 419687.8 1
231.0877 22926764 94
232.0954 1042347.4 4
233.1033 1072380.6 4
235.0824 459196.2 1
235.1189 1182397 4
245.1031 991854.8 4
247.1188 1337793.8 5
257.1032 534296.9 2
259.119 5162742.5 21
286.1295 802548.4 3
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