ACCESSION: MSBNK-Eawag-EQ335007
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-7910000000-3fe44ce2a42f727569e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 0.07
52.0182 C3H2N+ 1 52.0182 -0.3
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 -0.67
56.0495 C3H6N+ 1 56.0495 0.61
57.0447 C2H5N2+ 1 57.0447 -0.26
58.0287 C2H4NO+ 1 58.0287 -0.18
58.0651 C3H8N+ 1 58.0651 -0.1
59.0491 C3H7O+ 1 59.0491 -0.53
63.0229 C5H3+ 1 63.0229 -0.58
64.0181 C4H2N+ 1 64.0182 -0.71
64.0307 C5H4+ 1 64.0308 -0.49
65.0386 C5H5+ 1 65.0386 -0.25
67.0416 C4H5N+ 1 67.0417 -0.61
67.9893 C3O2+ 1 67.9893 -0.01
68.0494 C4H6N+ 1 68.0495 -0.67
69.0335 C4H5O+ 1 69.0335 0.56
69.0446 C3H5N2+ 1 69.0447 -1.37
70.0652 C4H8N+ 1 70.0651 0.78
71.0491 C4H7O+ 1 71.0491 -0.44
72.0807 C4H10N+ 1 72.0808 -1.74
77.0259 C5H3N+ 1 77.026 -1.3
78.0338 C5H4N+ 1 78.0338 -0.33
79.0178 C5H3O+ 1 79.0178 -0.65
79.0416 C5H5N+ 1 79.0417 -0.26
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 0.11
82.0651 C5H8N+ 1 82.0651 -0.31
86.06 C4H8NO+ 1 86.06 -0.47
90.0338 C6H4N+ 1 90.0338 0.16
91.0417 C6H5N+ 1 91.0417 -0.01
92.0257 C6H4O+ 1 92.0257 0.48
92.0369 C5H4N2+ 1 92.0369 0
92.0495 C6H6N+ 1 92.0495 0.16
93.0447 C5H5N2+ 1 93.0447 0.06
93.0572 C6H7N+ 1 93.0573 -1.08
94.0288 C5H4NO+ 1 94.0287 0.53
95.0364 C5H5NO+ 1 95.0366 -1.53
95.0491 C6H7O+ 1 95.0491 -0.12
96.0444 C5H6NO+ 1 96.0444 0.1
101.0261 C7H3N+ 1 101.026 0.98
102.0339 C7H4N+ 1 102.0338 0.34
103.0417 C7H5N+ 1 103.0417 0.58
104.0368 C6H4N2+ 1 104.0369 -0.96
104.0495 C7H6N+ 1 104.0495 0.04
105.0447 C6H5N2+ 1 105.0447 0.24
106.0288 C6H4NO+ 1 106.0287 0.09
106.0525 C6H6N2+ 1 106.0525 0
107.0366 C6H5NO+ 1 107.0366 0.42
107.0604 C6H7N2+ 1 107.0604 -0.04
108.0444 C6H6NO+ 1 108.0444 0.09
109.0522 C6H7NO+ 1 109.0522 0.04
110.06 C6H8NO+ 1 110.06 0
111.044 C6H7O2+ 1 111.0441 -0.59
115.0292 C7H3N2+ 1 115.0291 1.09
116.0368 C7H4N2+ 1 116.0369 -0.86
117.0447 C7H5N2+ 1 117.0447 -0.04
118.0287 C7H4NO+ 1 118.0287 -0.59
118.0525 C7H6N2+ 1 118.0525 -0.25
119.0365 C7H5NO+ 1 119.0366 -0.46
119.0604 C7H7N2+ 1 119.0604 0.46
120.0081 C6H2NO2+ 1 120.008 0.71
120.0319 C6H4N2O+ 1 120.0318 0.63
120.0444 C7H6NO+ 1 120.0444 0.16
121.0285 C7H5O2+ 1 121.0284 0.7
121.0396 C6H5N2O+ 1 121.0396 -0.16
129.0447 C8H5N2+ 1 129.0447 -0.11
130.0398 C7H4N3+ 1 130.04 -1.1
130.0525 C8H6N2+ 1 130.0525 -0.23
131.0243 C7H3N2O+ 1 131.024 2.07
131.0479 C7H5N3+ 1 131.0478 0.93
131.0603 C8H7N2+ 1 131.0604 -0.65
132.0319 C7H4N2O+ 1 132.0318 0.5
132.0444 C8H6NO+ 1 132.0444 -0.08
132.0557 C7H6N3+ 1 132.0556 0.58
132.0687 C8H8N2+ 1 132.0682 3.79
133.0396 C7H5N2O+ 1 133.0396 0.08
133.0633 C7H7N3+ 1 133.0634 -0.82
134.0237 C7H4NO2+ 1 134.0237 0.11
134.0474 C7H6N2O+ 1 134.0475 -0.18
134.0598 C8H8NO+ 1 134.06 -2.02
134.0712 C7H8N3+ 1 134.0713 -0.55
135.0315 C7H5NO2+ 1 135.0315 0.22
135.0553 C7H7N2O+ 1 135.0553 -0.22
136.0392 C7H6NO2+ 1 136.0393 -0.62
142.04 C8H4N3+ 1 142.04 0.19
143.0476 C8H5N3+ 1 143.0478 -1.18
144.0319 C8H4N2O+ 1 144.0318 0.8
144.0556 C8H6N3+ 1 144.0556 -0.09
145.0396 C8H5N2O+ 1 145.0396 0.07
145.0635 C8H7N3+ 1 145.0634 0.08
146.0237 C8H4NO2+ 1 146.0237 0.17
146.0474 C8H6N2O+ 1 146.0475 -0.65
146.0588 C7H6N4+ 1 146.0587 0.91
146.0714 C8H8N3+ 1 146.0713 0.59
147.0553 C8H7N2O+ 1 147.0553 -0.06
147.0664 C7H7N4+ 1 147.0665 -0.83
148.0394 C8H6NO2+ 1 148.0393 0.51
148.0631 C8H8N2O+ 1 148.0631 -0.16
148.0744 C7H8N4+ 1 148.0743 0.15
149.071 C8H9N2O+ 1 149.0709 0.41
150.055 C8H8NO2+ 1 150.055 0.17
151.0504 C7H7N2O2+ 1 151.0502 1.43
156.0556 C9H6N3+ 1 156.0556 -0.28
157.0396 C9H5N2O+ 1 157.0396 -0.5
158.0714 C9H8N3+ 1 158.0713 0.67
159.0427 C8H5N3O+ 1 159.0427 -0.15
159.0554 C9H7N2O+ 1 159.0553 0.51
160.0505 C8H6N3O+ 1 160.0505 -0.18
161.0345 C8H5N2O2+ 1 161.0346 -0.02
161.0582 C8H7N3O+ 1 161.0584 -0.7
161.0708 C9H9N2O+ 1 161.0709 -0.93
161.0819 C8H9N4+ 1 161.0822 -1.82
162.0424 C8H6N2O2+ 1 162.0424 0.19
162.0662 C8H8N3O+ 1 162.0662 -0.11
162.0899 C8H10N4+ 1 162.09 -0.29
163.0501 C8H7N2O2+ 1 163.0502 -0.45
163.0981 C8H11N4+ 1 163.0978 1.45
168.0555 C10H6N3+ 1 168.0556 -0.68
172.0505 C9H6N3O+ 1 172.0505 0.07
173.0346 C9H5N2O2+ 1 173.0346 0.44
173.0584 C9H7N3O+ 1 173.0584 0.5
173.0822 C9H9N4+ 1 173.0822 -0.02
174.0544 C8H6N4O+ 2 174.0536 4.53
174.0663 C9H8N3O+ 1 174.0662 0.47
174.09 C9H10N4+ 1 174.09 0.19
175.0502 C9H7N2O2+ 1 175.0502 0.09
176.0693 C8H8N4O+ 1 176.0693 0.1
176.082 C9H10N3O+ 1 176.0818 0.92
177.0296 C8H5N2O3+ 1 177.0295 0.63
177.0659 C9H9N2O2+ 1 177.0659 -0.02
177.0773 C8H9N4O+ 1 177.0771 1.31
178.0614 C8H8N3O2+ 1 178.0611 1.39
185.0821 C10H9N4+ 1 185.0822 -0.34
186.066 C10H8N3O+ 1 186.0662 -1.12
186.0903 C10H10N4+ 1 186.09 1.73
187.0378 C9H5N3O2+ 1 187.0376 0.76
187.0499 C10H7N2O2+ 1 187.0502 -1.78
187.0978 C10H11N4+ 1 187.0978 -0.28
188.0455 C9H6N3O2+ 1 188.0455 0.04
189.0534 C9H7N3O2+ 1 189.0533 0.49
189.0665 C10H9N2O2+ 1 189.0659 3.63
189.077 C9H9N4O+ 1 189.0771 -0.51
190.0611 C9H8N3O2+ 1 190.0611 -0.23
190.084 C9H10N4O+ 1 190.0849 -4.59
191.0451 C9H7N2O3+ 1 191.0451 -0.31
191.0926 C9H11N4O+ 1 191.0927 -0.72
200.0451 C10H6N3O2+ 1 200.0455 -1.56
201.077 C10H9N4O+ 1 201.0771 -0.33
202.0611 C10H8N3O2+ 1 202.0611 0.04
203.0927 C10H11N4O+ 1 203.0927 0.01
204.0643 C9H8N4O2+ 1 204.0642 0.51
204.0758 C10H10N3O2+ 1 204.0768 -4.82
206.056 C9H8N3O3+ 1 206.056 0.01
206.0798 C9H10N4O2+ 1 206.0798 0.11
214.0611 C11H8N3O2+ 1 214.0611 -0.15
217.0721 C10H9N4O2+ 1 217.072 0.45
219.0877 C10H11N4O2+ 1 219.0877 0.17
229.0721 C11H9N4O2+ 1 229.072 0.56
231.0877 C11H11N4O2+ 1 231.0877 0.12
235.0824 C10H11N4O3+ 1 235.0826 -0.5
245.1033 C12H13N4O2+ 1 245.1033 -0.09
247.0821 C11H11N4O3+ 1 247.0826 -2.09
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
50.0151 162676.5 1
51.0229 425841.8 4
52.0182 121697.3 1
53.0022 3142572.8 30
53.0386 788324 7
53.9975 778674.4 7
54.0339 197515 1
55.0179 808822.8 7
55.0542 443704.3 4
56.0495 293053.6 2
57.0447 10041822 98
58.0287 1323690.9 13
58.0651 2246610.2 22
59.0491 850600.4 8
63.0229 1141324.6 11
64.0181 426307.8 4
64.0307 151921.9 1
65.0386 1754462.9 17
67.0416 388161.1 3
67.9893 694765.9 6
68.0494 400840.8 3
69.0335 173627.4 1
69.0446 123931.2 1
70.0652 123946.9 1
71.0491 101686784 999
72.0807 133982.2 1
77.0259 190430.6 1
78.0338 1784240.4 17
79.0178 121989.2 1
79.0416 1064708.6 10
80.0494 2899131.8 28
81.0335 728251.5 7
82.0651 106463.9 1
86.06 1889919.9 18
90.0338 3110662 30
91.0417 1713486.9 16
92.0257 124151.3 1
92.0369 1089889.2 10
92.0495 2190329 21
93.0447 376268 3
93.0572 117177.1 1
94.0288 116609.9 1
95.0364 105252.6 1
95.0491 458760.8 4
96.0444 439811.5 4
101.0261 300254.8 2
102.0339 317067 3
103.0417 745039.8 7
104.0368 457723.1 4
104.0495 769278.8 7
105.0447 12822539 125
106.0288 1447053.2 14
106.0525 4031713.8 39
107.0366 1434282.9 14
107.0604 1620678.1 15
108.0444 982877.5 9
109.0522 368167.9 3
110.06 503338.3 4
111.044 481730.5 4
115.0292 143065.5 1
116.0368 185418.7 1
117.0447 2823155.8 27
118.0287 452495.5 4
118.0525 3116727 30
119.0365 984354.2 9
119.0604 3217374.8 31
120.0081 1296253 12
120.0319 1446345.9 14
120.0444 4482345.5 44
121.0285 141196.7 1
121.0396 655231.2 6
129.0447 1341627 13
130.0398 572704.8 5
130.0525 1183084.2 11
131.0243 317161.5 3
131.0479 550674.6 5
131.0603 939004.1 9
132.0319 356026.2 3
132.0444 152749.4 1
132.0557 738829 7
132.0687 269916.9 2
133.0396 12282231 120
133.0633 626973.1 6
134.0237 546210.6 5
134.0474 4437779 43
134.0598 346049.4 3
134.0712 493050.1 4
135.0315 2199961.2 21
135.0553 7424234 72
136.0392 483132.1 4
142.04 179162 1
143.0476 151606.8 1
144.0319 139824.3 1
144.0556 1171596.6 11
145.0396 2386923.2 23
145.0635 936535.8 9
146.0237 1430569.9 14
146.0474 550889.9 5
146.0588 124116.6 1
146.0714 662741.6 6
147.0553 20467500 201
147.0664 4489059.5 44
148.0394 1045524.9 10
148.0631 346270.2 3
148.0744 359197.4 3
149.071 1651144.8 16
150.055 2975041.2 29
151.0504 192467.8 1
156.0556 743828.1 7
157.0396 159008.5 1
158.0714 701024.3 6
159.0427 504332.4 4
159.0554 811335.9 7
160.0505 3226121.8 31
161.0345 5551471.5 54
161.0582 1088726 10
161.0708 680746.6 6
161.0819 864011.6 8
162.0424 1094311 10
162.0662 1877463.9 18
162.0899 1915511.2 18
163.0501 2229044 21
163.0981 427810.6 4
168.0555 112484.9 1
172.0505 977216.3 9
173.0346 2404364.5 23
173.0584 514971.4 5
173.0822 2049706 20
174.0544 274081.9 2
174.0663 1658183.4 16
174.09 1243456 12
175.0502 12324880 121
176.0693 1319622.9 12
176.082 113082.7 1
177.0296 137578.3 1
177.0659 2376282.2 23
177.0773 125334.8 1
178.0614 580083.7 5
185.0821 592965.2 5
186.066 369782.4 3
186.0903 132195.1 1
187.0378 460278.7 4
187.0499 751391.8 7
187.0978 109300.8 1
188.0455 4537354 44
189.0534 801786.8 7
189.0665 982147.7 9
189.077 2361183.8 23
190.0611 2484525.2 24
190.084 229919.1 2
191.0451 1538856.9 15
191.0926 1965384.1 19
200.0451 146027.1 1
201.077 474833.7 4
202.0611 3970362.2 39
203.0927 1007413 9
204.0643 1912488.2 18
204.0758 726530.7 7
206.056 900379.2 8
206.0798 169389.9 1
214.0611 158337.1 1
217.0721 2609059.2 25
219.0877 7484615.5 73
229.0721 626031.7 6
231.0877 3190584.8 31
235.0824 145655.2 1
245.1033 144186.3 1
247.0821 106079.6 1
//
