ACCESSION: MSBNK-Eawag-EQ335008
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-05fr-8900000000-dca38c682ad0b6c90b46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 0.26
52.0182 C3H2N+ 1 52.0182 -0.3
52.0308 C4H4+ 1 52.0308 0.16
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 0
54.0338 C3H4N+ 1 54.0338 -0.29
54.0464 C4H6+ 1 54.0464 -0.58
55.0178 C3H3O+ 1 55.0178 -0.2
55.0291 C2H3N2+ 1 55.0291 -0.26
55.0542 C4H7+ 1 55.0542 -0.3
56.013 C2H2NO+ 1 56.0131 -1.97
56.0495 C3H6N+ 1 56.0495 -0.28
57.0447 C2H5N2+ 1 57.0447 -0.08
58.0286 C2H4NO+ 1 58.0287 -1.73
58.0651 C3H8N+ 1 58.0651 -0.1
59.0492 C3H7O+ 1 59.0491 0.32
62.0151 C5H2+ 1 62.0151 -0.51
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.24
64.0307 C5H4+ 1 64.0308 -0.18
65.026 C4H3N+ 1 65.026 0.15
65.0386 C5H5+ 1 65.0386 -0.1
66.0101 C4H2O+ 1 66.01 0.51
66.0212 C3H2N2+ 1 66.0212 -0.14
66.0338 C4H4N+ 1 66.0338 -0.54
66.0464 C5H6+ 1 66.0464 -0.33
67.0416 C4H5N+ 1 67.0417 -0.16
67.9892 C3O2+ 1 67.9893 -1.04
68.013 C3H2NO+ 1 68.0131 -0.88
68.0494 C4H6N+ 1 68.0495 -0.52
69.0446 C3H5N2+ 1 69.0447 -1.37
71.0491 C4H7O+ 1 71.0491 -0.3
75.0103 C5HN+ 1 75.0104 -0.81
75.0229 C6H3+ 1 75.0229 -1.02
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.28
77.0134 C4HN2+ 1 77.0134 -0.97
77.026 C5H3N+ 1 77.026 -0.4
77.0386 C6H5+ 1 77.0386 -0.35
78.0338 C5H4N+ 1 78.0338 -0.2
79.0177 C5H3O+ 1 79.0178 -1.66
79.029 C4H3N2+ 1 79.0291 -0.82
79.0416 C5H5N+ 1 79.0417 -0.39
80.0131 C4H2NO+ 1 80.0131 -0.38
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 0.36
81.0446 C4H5N2+ 1 81.0447 -1.17
82.065 C5H8N+ 1 82.0651 -1.29
86.06 C4H8NO+ 1 86.06 -0.93
88.0182 C6H2N+ 1 88.0182 -0.06
89.0261 C6H3N+ 1 89.026 0.67
89.0386 C7H5+ 1 89.0386 0.71
90.0339 C6H4N+ 1 90.0338 0.27
91.0417 C6H5N+ 1 91.0417 0.21
92.0257 C6H4O+ 1 92.0257 0.48
92.0369 C5H4N2+ 1 92.0369 -0.21
92.0495 C6H6N+ 1 92.0495 -0.17
93.0334 C6H5O+ 1 93.0335 -0.55
93.0448 C5H5N2+ 1 93.0447 0.7
93.0573 C6H7N+ 1 93.0573 -0.11
94.0287 C5H4NO+ 1 94.0287 -0.32
95.0366 C5H5NO+ 1 95.0366 0.16
95.0491 C6H7O+ 1 95.0491 -0.12
96.0443 C5H6NO+ 1 96.0444 -0.94
97.0522 C5H7NO+ 1 97.0522 0.05
101.0261 C7H3N+ 1 101.026 0.69
102.0338 C7H4N+ 1 102.0338 -0.45
103.029 C6H3N2+ 1 103.0291 -0.63
103.0417 C7H5N+ 1 103.0417 0.38
104.0131 C6H2NO+ 1 104.0131 0.19
104.0368 C6H4N2+ 1 104.0369 -0.96
104.0494 C7H6N+ 1 104.0495 -0.63
105.0447 C6H5N2+ 1 105.0447 0.24
106.0287 C6H4NO+ 1 106.0287 0
106.0525 C6H6N2+ 1 106.0525 -0.18
107.0366 C6H5NO+ 1 107.0366 -0.14
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0443 C6H6NO+ 1 108.0444 -0.74
109.0523 C6H7NO+ 1 109.0522 0.69
110.0602 C6H8NO+ 1 110.06 1.36
111.044 C6H7O2+ 1 111.0441 -0.32
115.029 C7H3N2+ 1 115.0291 -0.56
116.0369 C7H4N2+ 1 116.0369 -0.34
116.0495 C8H6N+ 1 116.0495 0.64
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0287 C7H4NO+ 1 118.0287 -0.26
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0367 C7H5NO+ 1 119.0366 0.88
119.0478 C6H5N3+ 1 119.0478 0.43
119.0604 C7H7N2+ 1 119.0604 -0.04
120.008 C6H2NO2+ 1 120.008 0.04
120.0319 C6H4N2O+ 1 120.0318 0.47
120.0444 C7H6NO+ 1 120.0444 0.08
120.0557 C6H6N3+ 1 120.0556 0.3
121.0283 C7H5O2+ 1 121.0284 -0.54
121.0396 C6H5N2O+ 1 121.0396 -0.16
129.0446 C8H5N2+ 1 129.0447 -0.73
130.04 C7H4N3+ 1 130.04 0.2
130.0525 C8H6N2+ 1 130.0525 0
131.0241 C7H3N2O+ 1 131.024 0.92
131.0478 C7H5N3+ 1 131.0478 -0.14
131.0604 C8H7N2+ 1 131.0604 0.42
132.0318 C7H4N2O+ 1 132.0318 -0.11
132.0446 C8H6NO+ 1 132.0444 1.29
132.0557 C7H6N3+ 1 132.0556 0.35
133.0396 C7H5N2O+ 1 133.0396 -0.07
133.0635 C7H7N3+ 1 133.0634 0.46
134.0237 C7H4NO2+ 1 134.0237 0.34
134.0474 C7H6N2O+ 1 134.0475 -0.18
135.0314 C7H5NO2+ 1 135.0315 -0.96
135.0553 C7H7N2O+ 1 135.0553 -0.22
136.0268 C6H4N2O2+ 1 136.0267 0.89
136.0395 C7H6NO2+ 1 136.0393 1.36
141.0322 C8H3N3+ 1 141.0321 0.29
142.04 C8H4N3+ 1 142.04 0.33
143.0478 C8H5N3+ 1 143.0478 0.01
144.032 C8H4N2O+ 1 144.0318 1.01
144.0559 C8H6N3+ 1 144.0556 1.85
145.0396 C8H5N2O+ 1 145.0396 0.01
145.0634 C8H7N3+ 1 145.0634 -0.06
146.0236 C8H4NO2+ 1 146.0237 -0.58
146.0345 C7H4N3O+ 1 146.0349 -2.38
146.0474 C8H6N2O+ 1 146.0475 -0.1
146.0591 C7H6N4+ 1 146.0587 2.41
146.0714 C8H8N3+ 1 146.0713 0.8
147.0553 C8H7N2O+ 1 147.0553 -0.2
147.0664 C7H7N4+ 1 147.0665 -0.83
148.0396 C8H6NO2+ 1 148.0393 1.86
148.0745 C7H8N4+ 1 148.0743 0.69
149.0712 C8H9N2O+ 1 149.0709 1.55
150.0549 C8H8NO2+ 1 150.055 -0.03
151.0502 C7H7N2O2+ 1 151.0502 -0.29
156.0555 C9H6N3+ 1 156.0556 -0.54
157.0393 C9H5N2O+ 1 157.0396 -1.97
158.0711 C9H8N3+ 1 158.0713 -1.35
159.0427 C8H5N3O+ 1 159.0427 -0.15
159.0553 C9H7N2O+ 1 159.0553 0.07
160.0505 C8H6N3O+ 1 160.0505 -0.18
161.0345 C8H5N2O2+ 1 161.0346 -0.33
162.0423 C8H6N2O2+ 1 162.0424 -0.3
162.0663 C8H8N3O+ 1 162.0662 0.44
163.0501 C8H7N2O2+ 1 163.0502 -0.45
168.0562 C10H6N3+ 2 168.0556 3.25
172.0506 C9H6N3O+ 1 172.0505 0.13
173.0345 C9H5N2O2+ 1 173.0346 -0.25
173.0584 C9H7N3O+ 1 173.0584 0.15
173.0821 C9H9N4+ 1 173.0822 -0.3
174.0536 C8H6N4O+ 1 174.0536 -0.07
174.0662 C9H8N3O+ 1 174.0662 0.12
175.0502 C9H7N2O2+ 1 175.0502 0.15
176.0695 C8H8N4O+ 1 176.0693 1.63
177.0296 C8H5N2O3+ 1 177.0295 0.46
177.0659 C9H9N2O2+ 1 177.0659 0.32
179.0451 C8H7N2O3+ 1 179.0451 -0.1
185.0824 C10H9N4+ 1 185.0822 1.07
186.0296 C9H4N3O2+ 1 186.0298 -1.31
187.0379 C9H5N3O2+ 1 187.0376 1.24
187.0501 C10H7N2O2+ 1 187.0502 -0.39
188.0454 C9H6N3O2+ 1 188.0455 -0.12
189.0528 C9H7N3O2+ 1 189.0533 -2.74
189.0658 C10H9N2O2+ 1 189.0659 -0.18
189.0773 C9H9N4O+ 1 189.0771 1.18
190.0612 C9H8N3O2+ 1 190.0611 0.72
191.0452 C9H7N2O3+ 1 191.0451 0.48
204.0642 C9H8N4O2+ 1 204.0642 0.06
206.0566 C9H8N3O3+ 2 206.056 3.02
217.0724 C10H9N4O2+ 2 217.072 1.6
219.0876 C10H11N4O2+ 1 219.0877 -0.05
229.073 C11H9N4O2+ 2 229.072 4.49
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
50.0151 1181850.1 36
51.0229 1973092.6 60
52.0182 1052404.1 32
52.0308 499410.7 15
53.0022 3960395.8 122
53.0386 1804960.1 55
53.9974 837838.2 25
54.0338 672872 20
54.0464 168641.7 5
55.0178 755753 23
55.0291 304571.1 9
55.0542 123947.6 3
56.013 73931.6 2
56.0495 441510.5 13
57.0447 8806782 271
58.0286 538492 16
58.0651 1026228.6 31
59.0492 165505.7 5
62.0151 668535.1 20
63.0229 6936700.5 214
64.0182 2705203 83
64.0307 976006.1 30
65.026 1016784.9 31
65.0386 5245325 161
66.0101 81395.2 2
66.0212 124893 3
66.0338 382594.3 11
66.0464 456764.4 14
67.0416 570817.8 17
67.9892 673217.9 20
68.013 1009879.2 31
68.0494 302201.6 9
69.0446 152588.8 4
71.0491 32366618 999
75.0103 478332.4 14
75.0229 428240.6 13
76.0181 944908.5 29
76.0307 550668.7 16
77.0134 119048.9 3
77.026 1992507.2 61
77.0386 171448.7 5
78.0338 9764573 301
79.0177 178273.2 5
79.029 966643.6 29
79.0416 2731411 84
80.0131 806745.4 24
80.0494 4597657.5 141
81.0335 697583.5 21
81.0446 107804.6 3
82.065 108454.5 3
86.06 383835.2 11
88.0182 835308.1 25
89.0261 336531.3 10
89.0386 157137.8 4
90.0339 7951589 245
91.0417 3517139.2 108
92.0257 307914 9
92.0369 5371190 165
92.0495 3421034.2 105
93.0334 129041 3
93.0448 862160.4 26
93.0573 181638.6 5
94.0287 190600.9 5
95.0366 455694.1 14
95.0491 1197582.8 36
96.0443 1351790.6 41
97.0522 159160.2 4
101.0261 906415.6 27
102.0338 614086.4 18
103.029 1001046 30
103.0417 699533.6 21
104.0131 326898.5 10
104.0368 639894.1 19
104.0494 909191.9 28
105.0447 22506476 694
106.0287 4732485.5 146
106.0525 3663216 113
107.0366 1679390.4 51
107.0604 920535.4 28
108.0443 1154252 35
109.0523 107719.1 3
110.0602 329359.7 10
111.044 791647 24
115.029 515818.2 15
116.0369 950329.9 29
116.0495 164210.1 5
117.0447 3053467.2 94
118.0287 1082921 33
118.0525 2510522.8 77
119.0367 1248842.1 38
119.0478 173593.6 5
119.0604 2047254.8 63
120.008 2384234.5 73
120.0319 2660272.8 82
120.0444 5254705.5 162
120.0557 338967.9 10
121.0283 107439.4 3
121.0396 944162.3 29
129.0446 2328066.5 71
130.04 1662233.9 51
130.0525 395302.6 12
131.0241 716281.6 22
131.0478 458162 14
131.0604 926086.9 28
132.0318 305628.7 9
132.0446 87186.4 2
132.0557 574336.2 17
133.0396 9318626 287
133.0635 668513.2 20
134.0237 722369.6 22
134.0474 3782251.5 116
135.0314 1332858.2 41
135.0553 4346955.5 134
136.0268 635587.7 19
136.0395 164418.8 5
141.0322 160713.9 4
142.04 169190 5
143.0478 385733.1 11
144.032 95831.7 2
144.0559 813853.6 25
145.0396 2665521.5 82
145.0634 172485.5 5
146.0236 1994865.9 61
146.0345 114133.3 3
146.0474 109316.3 3
146.0591 153000.1 4
146.0714 181033 5
147.0553 7206512.5 222
147.0664 1512111.2 46
148.0396 653000.8 20
148.0745 178597.5 5
149.0712 168246.7 5
150.0549 663196.4 20
151.0502 361137.3 11
156.0555 412282.9 12
157.0393 80649.9 2
158.0711 132228.7 4
159.0427 984073.4 30
159.0553 185344.1 5
160.0505 1195479.9 36
161.0345 3801768.5 117
162.0423 389761.8 12
162.0663 502498.4 15
163.0501 778347.5 24
168.0562 111347.5 3
172.0506 350033.3 10
173.0345 1621140.8 50
173.0584 183056.6 5
173.0821 479496.5 14
174.0536 90313.1 2
174.0662 112711.7 3
175.0502 2487831.8 76
176.0695 173258.9 5
177.0296 641021 19
177.0659 446201.8 13
179.0451 110140.9 3
185.0824 92725.7 2
186.0296 582932.9 17
187.0379 272334.4 8
187.0501 93501.4 2
188.0454 1202190.9 37
189.0528 83599.7 2
189.0658 79917.4 2
189.0773 108102.2 3
190.0612 681735.2 21
191.0452 725546.3 22
204.0642 134232.7 4
206.0566 81649.8 2
217.0724 325950.4 10
219.0876 97416.3 3
229.073 119957.2 3
//
