ACCESSION: MSBNK-Eawag-EQ335009
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0bvl-9300000000-bad5c36d48e0e93a82aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.47
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.18
54.0338 C3H4N+ 1 54.0338 0.27
54.0464 C4H6+ 1 54.0464 -0.77
55.0179 C3H3O+ 1 55.0178 0.34
55.029 C2H3N2+ 1 55.0291 -0.81
56.013 C2H2NO+ 1 56.0131 -1.43
56.0494 C3H6N+ 1 56.0495 -0.99
57.0447 C2H5N2+ 1 57.0447 0.1
58.0288 C2H4NO+ 1 58.0287 0.51
58.065 C3H8N+ 1 58.0651 -1.48
62.0151 C5H2+ 1 62.0151 -0.02
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 -0.09
64.0308 C5H4+ 1 64.0308 0.13
65.026 C4H3N+ 1 65.026 -0.47
65.0386 C5H5+ 1 65.0386 0.05
66.0099 C4H2O+ 1 66.01 -1.91
66.0211 C3H2N2+ 1 66.0212 -1.96
66.0338 C4H4N+ 1 66.0338 -0.08
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -1.35
67.9892 C3O2+ 1 67.9893 -1.04
68.0131 C3H2NO+ 1 68.0131 -0.3
68.0494 C4H6N+ 1 68.0495 -0.67
69.0447 C3H5N2+ 1 69.0447 0.08
71.0491 C4H7O+ 1 71.0491 -0.3
75.0103 C5HN+ 1 75.0104 -0.81
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.73
76.0306 C6H4+ 1 76.0308 -1.73
77.0133 C4HN2+ 1 77.0134 -1.1
77.026 C5H3N+ 1 77.026 -0.4
77.0384 C6H5+ 1 77.0386 -2.03
78.0338 C5H4N+ 1 78.0338 -0.07
79.0178 C5H3O+ 1 79.0178 -0.27
79.029 C4H3N2+ 1 79.0291 -0.69
79.0416 C5H5N+ 1 79.0417 -0.39
80.0131 C4H2NO+ 1 80.0131 -0.5
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 -0.01
88.0182 C6H2N+ 1 88.0182 -0.29
89.0259 C6H3N+ 1 89.026 -0.9
89.0385 C7H5+ 1 89.0386 -1.31
90.0339 C6H4N+ 1 90.0338 0.49
91.0417 C6H5N+ 1 91.0417 0.1
92.0369 C5H4N2+ 1 92.0369 0
92.0495 C6H6N+ 1 92.0495 0.16
93.0336 C6H5O+ 1 93.0335 1.06
93.0448 C5H5N2+ 1 93.0447 0.6
94.0289 C5H4NO+ 1 94.0287 1.17
95.0366 C5H5NO+ 1 95.0366 -0.05
95.0492 C6H7O+ 1 95.0491 0.62
96.0444 C5H6NO+ 1 96.0444 0.31
97.0524 C5H7NO+ 1 97.0522 1.49
101.0259 C7H3N+ 1 101.026 -0.5
102.0338 C7H4N+ 1 102.0338 0.04
103.0291 C6H3N2+ 1 103.0291 -0.04
103.0415 C7H5N+ 1 103.0417 -1.85
104.0131 C6H2NO+ 1 104.0131 -0.29
104.0368 C6H4N2+ 1 104.0369 -0.67
104.0494 C7H6N+ 1 104.0495 -0.92
105.0448 C6H5N2+ 1 105.0447 0.34
106.0287 C6H4NO+ 1 106.0287 -0.1
106.0526 C6H6N2+ 1 106.0525 0.38
107.0366 C6H5NO+ 1 107.0366 0.33
107.0602 C6H7N2+ 1 107.0604 -1.44
108.0443 C6H6NO+ 1 108.0444 -0.65
110.06 C6H8NO+ 1 110.06 -0.64
111.044 C6H7O2+ 1 111.0441 -0.32
115.0291 C7H3N2+ 1 115.0291 0.22
116.037 C7H4N2+ 1 116.0369 0.52
117.0447 C7H5N2+ 1 117.0447 0.05
118.0288 C7H4NO+ 1 118.0287 0.17
118.0525 C7H6N2+ 1 118.0525 -0.59
119.0365 C7H5NO+ 1 119.0366 -0.3
119.0479 C6H5N3+ 1 119.0478 0.85
119.0605 C7H7N2+ 1 119.0604 0.8
120.008 C6H2NO2+ 1 120.008 0.13
120.0318 C6H4N2O+ 1 120.0318 0.13
120.0444 C7H6NO+ 1 120.0444 0
120.0556 C6H6N3+ 1 120.0556 -0.36
121.0397 C6H5N2O+ 1 121.0396 0.75
129.0448 C8H5N2+ 1 129.0447 0.27
130.04 C7H4N3+ 1 130.04 0.2
131.0241 C7H3N2O+ 1 131.024 0.92
131.0603 C8H7N2+ 1 131.0604 -0.26
132.0318 C7H4N2O+ 1 132.0318 -0.11
132.0555 C7H6N3+ 1 132.0556 -0.86
132.0678 C8H8N2+ 1 132.0682 -3.18
133.0396 C7H5N2O+ 1 133.0396 -0.14
133.0633 C7H7N3+ 1 133.0634 -1.04
134.0237 C7H4NO2+ 1 134.0237 0.56
134.0475 C7H6N2O+ 1 134.0475 -0.03
135.0554 C7H7N2O+ 1 135.0553 0.75
136.0268 C6H4N2O2+ 1 136.0267 0.3
136.0395 C7H6NO2+ 1 136.0393 1.51
141.032 C8H3N3+ 1 141.0321 -0.91
144.0556 C8H6N3+ 1 144.0556 -0.09
145.0398 C8H5N2O+ 1 145.0396 0.97
146.0236 C8H4NO2+ 1 146.0237 -0.24
146.0349 C7H4N3O+ 1 146.0349 0.22
147.0553 C8H7N2O+ 1 147.0553 0.14
147.0665 C7H7N4+ 1 147.0665 0.12
158.0472 C9H6N2O+ 1 158.0475 -1.36
159.0428 C8H5N3O+ 1 159.0427 0.61
160.0507 C8H6N3O+ 1 160.0505 1.07
161.0346 C8H5N2O2+ 1 161.0346 0.04
163.0505 C8H7N2O2+ 1 163.0502 1.82
173.0347 C9H5N2O2+ 1 173.0346 1.02
177.0293 C8H5N2O3+ 1 177.0295 -0.95
186.0293 C9H4N3O2+ 1 186.0298 -2.92
191.0452 C9H7N2O3+ 1 191.0451 0.32
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
50.0151 2921556.8 212
51.023 5732245.5 416
52.0182 3193306.2 231
52.0308 1109463 80
53.0022 3613151.5 262
53.0386 1805740.9 131
53.9975 696717.6 50
54.0338 700665.4 50
54.0464 333399 24
55.0179 1169434.1 84
55.029 414463.9 30
56.013 84538.9 6
56.0494 339767.7 24
57.0447 5576545 404
58.0288 81871.3 5
58.065 383455.4 27
61.0072 432124.3125 31
62.0151 1959521.9 142
63.0229 13392790 972
64.0182 5360502.5 389
64.0308 1159348.1 84
65.026 2426189.2 176
65.0386 5720750.5 415
66.0099 86302 6
66.0211 373721.1 27
66.0338 698235.5 50
66.0464 307764.6 22
67.0416 663803.3 48
67.9892 360234.7 26
68.0131 1472894.8 106
68.0494 417237.4 30
69.0447 110756.9 8
71.0491 8271227 600
74.015 406752.6875 29
75.0103 1629385.1 118
75.0229 1006812.6 73
76.0181 3875900.2 281
76.0306 427695.1 31
77.0133 468606.9 34
77.026 3211477 233
77.0384 266151.9 19
78.0338 12574818 912
79.0178 474568.3 34
79.029 1661374 120
79.0416 2082194 151
80.0131 1059201.4 76
80.0494 3337030.2 242
81.0335 826150.9 59
82.0287 303686.375 22
88.0182 1560757.4 113
89.0259 616852.2 44
89.0385 177774.1 12
90.0339 6086445.5 441
91.0291 346984.0313 25
91.0417 2592600.8 188
92.0369 6492323.5 471
92.0495 1639605 119
93.0336 80570.5 5
93.0448 600286.1 43
94.0289 120395.7 8
95.0366 412309.2 29
95.0492 702602.6 50
96.0444 1667925.8 121
97.0524 139060.7 10
101.0259 698276.9 50
102.0338 1060933.9 77
103.0291 1571774 114
103.0415 325572.3 23
104.0131 480420.8 34
104.0368 499021.2 36
104.0494 594090.7 43
105.0448 13763206 999
106.0287 3885149.8 282
106.0526 1282588.9 93
107.0366 788559.6 57
107.0602 122843.2 8
108.0443 636951.7 46
110.06 134014.6 9
111.044 412825.5 29
115.0291 445082 32
116.037 816752.2 59
117.0209 141408.8906 10
117.0447 1333431.9 96
118.0288 564777.8 40
118.04 372826.4688 27
118.0525 1158729.2 84
119.0365 512549.3 37
119.0479 121723.7 8
119.0605 800685.8 58
120.008 1246313.8 90
120.0318 1271553.9 92
120.0444 1602442.8 116
120.0556 127175 9
121.0397 905883.8 65
129.0448 1013093.8 73
130.04 1332706 96
131.0241 561971.9 40
131.0603 101838.2 7
132.0318 132368.8 9
132.0555 182615.7 13
132.0678 92512.4 6
133.0396 2413112.2 175
133.0633 125372.1 9
134.0237 119406.8 8
134.0475 1007655.1 73
135.0554 877652.6 63
136.0268 292865 21
136.0395 117533.3 8
141.032 166515.8 12
144.0556 279358.8 20
145.0398 824570.9 59
146.0236 493073.5 35
146.0349 89522.9 6
147.0553 692289.8 50
147.0665 275095.6 19
158.0472 96573.6 7
159.0428 152889.6 11
160.0507 93690.8 6
161.0346 442816.8 32
163.0505 131436.9 9
173.0347 339155.1 24
177.0293 173294.1 12
186.0293 100760.4 7
191.0452 141775.5 10
//
