ACCESSION: MSBNK-Eawag-EQ335056
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 434.2043
MS$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$SPLASH: splash10-0i6s-1920000000-50ca3c071a5548796b3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
55.0302 C2H3N2- 1 55.0302 -0.03
64.0067 C3N2- 1 64.0067 -0.1
64.0193 C4H2N- 1 64.0193 0.11
65.0145 C3HN2- 1 65.0145 0.28
65.9986 C3NO- 1 65.9985 0.65
66.0098 C2N3- 1 66.0098 0.29
67.0302 C3H3N2- 1 67.0302 0.72
68.0142 C3H2NO- 1 68.0142 0.48
69.0347 C4H5O- 1 69.0346 1.04
72.0092 C2H2NO2- 1 72.0091 1.08
76.0192 C5H2N- 1 76.0193 -0.43
77.0146 C4HN2- 1 77.0145 1.02
78.0224 C4H2N2- 1 78.0223 0.04
78.0349 C5H4N- 1 78.0349 0.22
79.0302 C4H3N2- 1 79.0302 0.74
81.0458 C4H5N2- 1 81.0458 0.1
84.0455 C4H6NO- 1 84.0455 -0.09
89.0145 C5HN2- 1 89.0145 0.21
89.9985 C5NO- 1 89.9985 -0.41
90.0098 C4N3- 1 90.0098 0.44
90.0224 C5H2N2- 1 90.0223 1.04
90.0349 C6H4N- 1 90.0349 -0.25
91.0302 C5H3N2- 1 91.0302 -0.13
92.0142 C5H2NO- 1 92.0142 0.36
93.0094 C4HN2O- 1 93.0094 -0.5
94.0299 C5H4NO- 1 94.0298 0.35
95.025 C4H3N2O- 1 95.0251 -1.33
95.0616 C5H7N2- 1 95.0615 1.24
96.0456 C5H6NO- 1 96.0455 0.65
96.0566 C4H6N3- 1 96.0567 -0.84
102.0222 C6H2N2- 1 102.0223 -1.54
104.038 C6H4N2- 1 104.038 0.51
105.0092 C5HN2O- 1 105.0094 -1.96
105.022 C6H3NO- 1 105.022 -0.12
105.0333 C5H3N3- 1 105.0332 0.99
105.0459 C6H5N2- 1 105.0458 0.55
106.0173 C5H2N2O- 1 106.0173 0.18
106.0299 C6H4NO- 1 106.0298 0.78
106.041 C5H4N3- 1 106.0411 -0.95
107.0252 C5H3N2O- 1 107.0251 0.69
107.0615 C6H7N2- 1 107.0615 0.64
114.0561 C5H8NO2- 1 114.0561 0.07
115.0399 C5H7O3- 1 115.0401 -1.28
116.0255 C6H2N3- 1 116.0254 0.68
117.0096 C6HN2O- 1 117.0094 1.14
117.046 C7H5N2- 1 117.0458 1.78
118.0173 C6H2N2O- 1 118.0173 0.58
118.0298 C7H4NO- 1 118.0298 -0.15
118.0412 C6H4N3- 1 118.0411 0.84
119.0251 C6H3N2O- 1 119.0251 0.28
120.0091 C6H2NO2- 1 120.0091 -0.02
120.0204 C5H2N3O- 1 120.0203 0.79
120.0329 C6H4N2O- 1 120.0329 0.16
121.0284 C5H3N3O- 1 121.0282 2.31
121.0408 C6H5N2O- 1 121.0407 0.2
122.0246 C6H4NO2- 1 122.0248 -1.08
122.036 C5H4N3O- 1 122.036 0.12
129.0333 C7H3N3- 1 129.0332 0.5
130.0173 C7H2N2O- 1 130.0173 -0.01
130.041 C7H4N3- 1 130.0411 -0.54
131.0251 C7H3N2O- 1 131.0251 -0.05
131.0366 C6H3N4- 1 131.0363 1.91
132.0329 C7H4N2O- 1 132.0329 0.29
132.0568 C7H6N3- 1 132.0567 0.37
133.0282 C6H3N3O- 1 133.0282 0.3
133.0408 C7H5N2O- 1 133.0407 0.25
134.0122 C6H2N2O2- 1 134.0122 0.48
134.0248 C7H4NO2- 1 134.0248 0.66
134.0358 C6H4N3O- 1 134.036 -1.38
135.0202 C6H3N2O2- 1 135.02 1.62
135.0564 C7H7N2O- 1 135.0564 -0.05
140.0721 C7H10NO2- 1 140.0717 2.7
142.0411 C8H4N3- 1 142.0411 0.07
143.0251 C8H3N2O- 1 143.0251 -0.18
144.0204 C7H2N3O- 1 144.0203 0.45
145.0282 C7H3N3O- 1 145.0282 0.55
146.0123 C7H2N2O2- 1 146.0122 1.06
146.036 C7H4N3O- 1 146.036 0.17
147.0201 C7H3N2O2- 1 147.02 0.61
147.0438 C7H5N3O- 1 147.0438 0.27
148.0279 C7H4N2O2- 1 148.0278 0.7
148.0517 C7H6N3O- 1 148.0516 0.5
149.0357 C7H5N2O2- 1 149.0357 0.53
149.0468 C6H5N4O- 1 149.0469 -0.57
152.0232 C6H4N2O3- 1 152.0227 3.35
157.0281 C8H3N3O- 1 157.0282 -0.58
157.0524 C8H5N4- 1 157.052 2.48
158.0122 C8H2N2O2- 1 158.0122 0.09
158.036 C8H4N3O- 1 158.036 -0.03
159.0206 C8H3N2O2- 1 159.02 3.96
159.0313 C7H3N4O- 1 159.0312 0.22
159.0437 C8H5N3O- 1 159.0438 -0.57
159.0565 C9H7N2O- 1 159.0564 0.65
159.0676 C8H7N4- 1 159.0676 -0.12
160.0517 C8H6N3O- 1 160.0516 0.53
161.0359 C8H5N2O2- 1 161.0357 1.55
161.0468 C7H5N4O- 1 161.0469 -0.71
161.0594 C8H7N3O- 1 161.0595 -0.06
162.0316 C7H4N3O2- 2 162.0309 4.32
162.0438 C8H6N2O2- 1 162.0435 1.81
162.0546 C7H6N4O- 1 162.0547 -0.49
162.0672 C8H8N3O- 1 162.0673 -0.34
163.0517 C8H7N2O2- 1 163.0513 2.45
171.0203 C9H3N2O2- 1 171.02 1.46
171.0316 C8H3N4O- 1 171.0312 1.85
171.0675 C9H7N4- 1 171.0676 -0.93
172.0154 C8H2N3O2- 1 172.0152 1.11
172.0395 C8H4N4O- 1 172.0391 2.68
172.0517 C9H6N3O- 1 172.0516 0.26
173.0231 C8H3N3O2- 1 173.0231 0.03
173.0361 C9H5N2O2- 1 173.0357 2.36
173.0469 C8H5N4O- 1 173.0469 -0.08
173.0593 C9H7N3O- 1 173.0595 -0.75
173.0832 C9H9N4- 1 173.0833 -0.23
174.0309 C8H4N3O2- 1 174.0309 0.23
174.0547 C8H6N4O- 1 174.0547 0
175.0625 C8H7N4O- 1 175.0625 -0.03
176.0465 C8H6N3O2- 1 176.0466 -0.06
176.0704 C8H8N4O- 1 176.0704 0.17
177.0781 C8H9N4O- 1 177.0782 -0.48
184.0517 C10H6N3O- 1 184.0516 0.3
185.0469 C9H5N4O- 1 185.0469 0.03
186.0309 C9H4N3O2- 1 186.0309 -0.11
186.0549 C9H6N4O- 1 186.0547 0.97
186.0672 C10H8N3O- 1 186.0673 -0.62
187.0262 C8H3N4O2- 1 187.0261 0.43
187.0626 C9H7N4O- 1 187.0625 0.14
188.034 C8H4N4O2- 1 188.034 -0.13
188.0466 C9H6N3O2- 1 188.0466 0.37
188.0703 C9H8N4O- 1 188.0704 -0.05
189.0547 C9H7N3O2- 1 189.0544 1.61
189.0781 C9H9N4O- 1 189.0782 -0.45
190.0499 C8H6N4O2- 1 190.0496 1.61
191.0338 C8H5N3O3- 1 191.0336 0.68
198.0548 C10H6N4O- 1 198.0547 0.21
199.0264 C9H3N4O2- 1 199.0261 1.36
199.0627 C10H7N4O- 1 199.0625 0.63
200.034 C9H4N4O2- 1 200.034 0.28
200.0466 C10H6N3O2- 1 200.0466 0.4
200.0704 C10H8N4O- 1 200.0704 0.3
201.0419 C9H5N4O2- 1 201.0418 0.35
201.0782 C10H9N4O- 1 201.0782 0.03
202.0497 C9H6N4O2- 1 202.0496 0.48
202.0861 C10H10N4O- 1 202.086 0.4
203.0575 C9H7N4O2- 1 203.0574 0.25
204.0651 C9H8N4O2- 1 204.0653 -0.8
206.0445 C8H6N4O3- 1 206.0445 -0.28
212.0468 C11H6N3O2- 1 212.0466 0.99
213.0419 C10H5N4O2- 1 213.0418 0.38
213.0779 C11H9N4O- 1 213.0782 -1.34
214.05 C10H6N4O2- 2 214.0496 1.57
214.062 C11H8N3O2- 1 214.0622 -0.7
214.0861 C11H10N4O- 1 214.086 0.47
215.0574 C10H7N4O2- 1 215.0574 -0.41
215.0937 C11H11N4O- 1 215.0938 -0.58
216.0653 C10H8N4O2- 1 216.0653 0.17
216.1018 C11H12N4O- 1 216.1017 0.83
217.073 C10H9N4O2- 1 217.0731 -0.41
218.0808 C10H10N4O2- 1 218.0809 -0.75
219.029 C9H5N3O4- 1 219.0286 2.22
219.0525 C9H7N4O3- 1 219.0524 0.85
220.0604 C9H8N4O3- 1 220.0602 0.78
221.0679 C9H9N4O3- 1 221.068 -0.51
227.0574 C11H7N4O2- 1 227.0574 -0.26
228.0655 C11H8N4O2- 2 228.0653 1.03
229.073 C11H9N4O2- 1 229.0731 -0.21
229.1094 C12H13N4O- 1 229.1095 -0.54
230.0808 C11H10N4O2- 1 230.0809 -0.63
231.0885 C11H11N4O2- 1 231.0887 -1.21
232.1202 C11H14N5O- 1 232.1204 -0.96
234.0758 C10H10N4O3- 1 234.0758 -0.21
243.0888 C12H11N4O2- 1 243.0887 0.25
244.0966 C12H12N4O2- 1 244.0966 -0.06
245.1045 C12H13N4O2- 1 245.1044 0.21
260.1149 C12H14N5O2- 1 260.1153 -1.42
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
50.0035 5896.1 5
55.0302 471086.4 432
64.0067 1943.4 1
64.0193 5911.8 5
65.0145 58310.8 53
65.9986 103777.4 95
66.0098 67679.2 62
67.0302 210699.3 193
68.0142 3931.1 3
69.0347 4276.7 3
72.0092 58722.3 53
76.0192 7820.3 7
77.0146 71835.2 65
78.0224 1887.1 1
78.0349 1239.2 1
79.0302 2140.4 1
81.0458 8592.8 7
84.0455 253757.5 232
89.0145 9616 8
89.9985 6934.4 6
90.0098 7538.8 6
90.0224 4430.7 4
90.0349 7095.2 6
91.0302 26150.1 23
92.0142 45661 41
93.0094 5745.1 5
94.0299 14144 12
95.025 3969.4 3
95.0616 2142.3 1
96.0456 19472.9 17
96.0566 1876.2 1
102.0222 8173.2 7
104.038 5011.5 4
105.0092 1371.9 1
105.022 11363.2 10
105.0333 1795.3 1
105.0459 12464.4 11
106.0173 9249.8 8
106.0299 7027.3 6
106.041 5189.6 4
107.0252 10981.6 10
107.0615 1543.5 1
114.0561 90638.8 83
115.0399 3826.5 3
116.0255 18441.9 16
117.0096 10695.3 9
117.046 4715.7 4
118.0173 6905.7 6
118.0298 18052.8 16
118.0412 10005.4 9
119.0251 1088542.6 999
120.0091 9837.8 9
120.0204 16009.4 14
120.0329 140414.4 128
121.0284 2305 2
121.0408 36177.1 33
122.0246 4225.1 3
122.036 7097.2 6
129.0333 1525.7 1
130.0173 73629.8 67
130.041 6218.4 5
131.0251 18444.7 16
131.0366 2076.7 1
132.0329 40859.2 37
132.0568 7689.6 7
133.0282 19924.9 18
133.0408 80433.7 73
134.0122 1285.5 1
134.0248 1322.8 1
134.0358 6935.8 6
135.0202 3977.5 3
135.0564 2172.7 1
140.0721 1160.5 1
142.0411 2210.8 2
143.0251 12093.3 11
144.0204 485695.1 445
145.0282 926485.4 850
146.0123 12441 11
146.036 117328.7 107
147.0201 273802.6 251
147.0438 135480 124
148.0279 66075.3 60
148.0517 78216.6 71
149.0357 10197.1 9
149.0468 5278.2 4
152.0232 1944.1 1
157.0281 8375.7 7
157.0524 1645.1 1
158.0122 113883.9 104
158.036 55163.6 50
159.0206 9107.3 8
159.0313 25281.2 23
159.0437 20622.6 18
159.0565 4964.7 4
159.0676 6105 5
160.0517 671919.7 616
161.0359 17103.6 15
161.0468 15134.2 13
161.0594 35485.1 32
162.0316 1298.5 1
162.0438 8218 7
162.0546 13053.3 11
162.0672 4914.2 4
163.0517 1501.2 1
171.0203 1165 1
171.0316 4193.2 3
171.0675 2004.7 1
172.0154 32392.4 29
172.0395 8528.3 7
172.0517 43507.7 39
173.0231 67070.1 61
173.0361 13948.4 12
173.0469 245373.6 225
173.0593 24265.8 22
173.0832 31665.5 29
174.0309 32875.5 30
174.0547 614709.1 564
175.0625 481248.2 441
176.0465 61757.5 56
176.0704 17610.8 16
177.0781 22750.1 20
184.0517 5583.3 5
185.0469 58818.4 53
186.0309 6175.5 5
186.0549 16389.3 15
186.0672 19379.2 17
187.0262 69317.9 63
187.0626 409528.3 375
188.034 43685.8 40
188.0466 129476.5 118
188.0703 146587.1 134
189.0547 11093.9 10
189.0781 18109.2 16
190.0499 3655.9 3
191.0338 4049.1 3
198.0548 1678.4 1
199.0264 6875.9 6
199.0627 25207.4 23
200.034 6763.1 6
200.0466 16432.1 15
200.0704 42244.5 38
201.0419 366010.1 335
201.0782 121557.4 111
202.0497 249584.1 229
202.0861 434818.2 399
203.0575 331155.5 303
204.0651 4629.8 4
206.0445 4346.9 3
212.0468 4238.4 3
213.0419 41591.9 38
213.0779 3617.3 3
214.05 4670.6 4
214.062 7351 6
214.0861 7122.5 6
215.0574 42048.6 38
215.0937 43881.7 40
216.0653 44658.3 40
216.1018 17034.9 15
217.073 17828 16
218.0808 4251 3
219.029 3795.1 3
219.0525 12618 11
220.0604 2247.6 2
221.0679 15518.1 14
227.0574 6360 5
228.0655 18469.2 16
229.073 45771.6 42
229.1094 2316.2 2
230.0808 46027.6 42
231.0885 2324.4 2
232.1202 12330.2 11
234.0758 25595 23
243.0888 16918.2 15
244.0966 31796.9 29
245.1045 1620.9 1
260.1149 4338 3
//
