ACCESSION: MSBNK-Eawag-EQ335055
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0udi-1970000000-b3cb9821b3584d86539f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0302 C2H3N2- 1 55.0302 -0.21
64.0191 C4H2N- 1 64.0193 -2.07
65.0145 C3HN2- 1 65.0145 -0.64
65.9985 C3NO- 1 65.9985 -0.26
66.0098 C2N3- 1 66.0098 0.6
67.0302 C3H3N2- 1 67.0302 0.27
69.0347 C4H5O- 1 69.0346 1.62
72.0092 C2H2NO2- 1 72.0091 1.08
77.0146 C4HN2- 1 77.0145 0.76
81.0458 C4H5N2- 1 81.0458 -0.52
84.0455 C4H6NO- 1 84.0455 -0.21
90.0349 C6H4N- 1 90.0349 -0.25
91.0301 C5H3N2- 1 91.0302 -0.9
92.0142 C5H2NO- 1 92.0142 0.14
93.0096 C4HN2O- 1 93.0094 1.22
94.0298 C5H4NO- 1 94.0298 0.13
96.0455 C5H6NO- 1 96.0455 0.03
96.0568 C4H6N3- 1 96.0567 1.03
102.0223 C6H2N2- 1 102.0223 -0.07
105.022 C6H3NO- 1 105.022 0.17
105.0459 C6H5N2- 1 105.0458 0.94
106.0173 C5H2N2O- 1 106.0173 0.27
106.0299 C6H4NO- 1 106.0298 0.5
107.0252 C5H3N2O- 1 107.0251 1.16
114.0561 C5H8NO2- 1 114.0561 0.16
115.0401 C5H7O3- 1 115.0401 0.11
116.0254 C6H2N3- 1 116.0254 -0.01
117.0095 C6HN2O- 1 117.0094 0.54
118.03 C7H4NO- 1 118.0298 1.63
118.0413 C6H4N3- 1 118.0411 2.03
119.0251 C6H3N2O- 1 119.0251 0.12
120.0089 C6H2NO2- 1 120.0091 -1.35
120.0203 C5H2N3O- 1 120.0203 -0.21
120.0329 C6H4N2O- 1 120.0329 -0.01
121.0408 C6H5N2O- 1 121.0407 0.44
122.0244 C6H4NO2- 1 122.0248 -2.56
122.036 C5H4N3O- 1 122.036 0.2
130.0172 C7H2N2O- 1 130.0173 -0.32
131.0251 C7H3N2O- 1 131.0251 0.49
132.0329 C7H4N2O- 1 132.0329 -0.01
132.0565 C7H6N3- 1 132.0567 -2.05
133.028 C6H3N3O- 1 133.0282 -0.98
133.0408 C7H5N2O- 1 133.0407 0.25
134.036 C6H4N3O- 1 134.036 0.33
135.0564 C7H7N2O- 1 135.0564 0.4
143.0252 C8H3N2O- 1 143.0251 1
144.0203 C7H2N3O- 1 144.0203 0.03
145.0282 C7H3N3O- 1 145.0282 0.48
146.0124 C7H2N2O2- 1 146.0122 1.6
146.0248 C8H4NO2- 1 146.0248 0.19
146.036 C7H4N3O- 1 146.036 0.31
147.0201 C7H3N2O2- 1 147.02 0.47
147.0438 C7H5N3O- 1 147.0438 0
148.0279 C7H4N2O2- 1 148.0278 0.64
148.0517 C7H6N3O- 1 148.0516 0.5
149.0356 C7H5N2O2- 1 149.0357 -0.14
149.0469 C6H5N4O- 1 149.0469 0.24
155.119 C8H15N2O- 1 155.119 0.34
157.028 C8H3N3O- 1 157.0282 -0.96
158.0122 C8H2N2O2- 1 158.0122 -0.1
158.036 C8H4N3O- 1 158.036 -0.1
159.0202 C8H3N2O2- 1 159.02 1.13
159.0315 C7H3N4O- 1 159.0312 1.36
159.0437 C8H5N3O- 1 159.0438 -0.38
159.0565 C9H7N2O- 1 159.0564 0.78
160.0517 C8H6N3O- 1 160.0516 0.53
161.0357 C8H5N2O2- 1 161.0357 0.24
161.0476 C7H5N4O- 2 161.0469 4.2
161.0595 C8H7N3O- 1 161.0595 0.31
162.0311 C7H4N3O2- 1 162.0309 1.23
162.0435 C8H6N2O2- 1 162.0435 0.02
162.0544 C7H6N4O- 1 162.0547 -1.97
162.0674 C8H8N3O- 1 162.0673 0.46
163.0515 C8H7N2O2- 1 163.0513 1.28
171.0199 C9H3N2O2- 1 171.02 -0.36
172.0154 C8H2N3O2- 1 172.0152 0.58
172.0518 C9H6N3O- 1 172.0516 0.72
173.0232 C8H3N3O2- 1 173.0231 0.55
173.0356 C9H5N2O2- 1 173.0357 -0.29
173.0469 C8H5N4O- 1 173.0469 -0.08
173.0588 C9H7N3O- 1 173.0595 -3.99
173.0834 C9H9N4- 1 173.0833 0.98
174.0309 C8H4N3O2- 1 174.0309 0.29
174.0547 C8H6N4O- 1 174.0547 0
175.0625 C8H7N4O- 1 175.0625 0.03
176.0465 C8H6N3O2- 1 176.0466 -0.4
176.0703 C8H8N4O- 1 176.0704 -0.22
177.0782 C8H9N4O- 1 177.0782 -0.14
184.0521 C10H6N3O- 2 184.0516 2.63
185.0468 C9H5N4O- 1 185.0469 -0.62
186.0308 C9H4N3O2- 1 186.0309 -0.81
186.0434 C10H6N2O2- 1 186.0435 -0.41
186.0547 C9H6N4O- 1 186.0547 0.06
186.0672 C10H8N3O- 1 186.0673 -0.35
187.0261 C8H3N4O2- 1 187.0261 -0.05
187.0389 C9H5N3O2- 1 187.0387 0.78
187.0625 C9H7N4O- 1 187.0625 -0.08
188.0344 C8H4N4O2- 2 188.034 2.27
188.0466 C9H6N3O2- 1 188.0466 0.27
188.0703 C9H8N4O- 1 188.0704 -0.05
189.0544 C9H7N3O2- 1 189.0544 0.24
189.0781 C9H9N4O- 1 189.0782 -0.29
190.0495 C8H6N4O2- 1 190.0496 -0.44
190.0625 C9H8N3O2- 1 190.0622 1.63
191.0336 C8H5N3O3- 1 191.0336 -0.15
199.0262 C9H3N4O2- 1 199.0261 0.21
199.0625 C10H7N4O- 1 199.0625 -0.17
200.0342 C9H4N4O2- 1 200.034 1.33
200.0466 C10H6N3O2- 1 200.0466 0.35
200.0704 C10H8N4O- 1 200.0704 0.25
201.0419 C9H5N4O2- 1 201.0418 0.45
201.0782 C10H9N4O- 1 201.0782 0.03
202.0497 C9H6N4O2- 1 202.0496 0.62
202.0861 C10H10N4O- 1 202.086 0.5
203.0576 C9H7N4O2- 1 203.0574 0.55
204.0652 C9H8N4O2- 1 204.0653 -0.22
205.0728 C9H9N4O2- 1 205.0731 -1.46
206.0439 C8H6N4O3- 1 206.0445 -3.25
212.0466 C11H6N3O2- 1 212.0466 0.05
213.0419 C10H5N4O2- 1 213.0418 0.66
213.0541 C11H7N3O2- 1 213.0544 -1.15
213.0787 C11H9N4O- 2 213.0782 2.47
214.0623 C11H8N3O2- 1 214.0622 0.37
214.086 C11H10N4O- 1 214.086 0.1
215.0574 C10H7N4O2- 1 215.0574 -0.18
215.0938 C11H11N4O- 1 215.0938 -0.25
216.0653 C10H8N4O2- 1 216.0653 -0.07
216.0772 C11H10N3O2- 1 216.0779 -2.87
216.1015 C11H12N4O- 1 216.1017 -0.65
217.073 C10H9N4O2- 1 217.0731 -0.27
218.081 C10H10N4O2- 1 218.0809 0.12
219.0283 C9H5N3O4- 1 219.0286 -1.02
219.0519 C9H7N4O3- 1 219.0524 -2.21
219.0881 C10H11N4O2- 1 219.0887 -2.83
220.0601 C9H8N4O3- 1 220.0602 -0.54
221.0681 C9H9N4O3- 1 221.068 0.3
227.0578 C11H7N4O2- 2 227.0574 1.37
228.0653 C11H8N4O2- 1 228.0653 0.25
229.0731 C11H9N4O2- 1 229.0731 -0.17
229.1091 C12H13N4O- 1 229.1095 -1.59
230.0809 C11H10N4O2- 1 230.0809 -0.1
231.0888 C11H11N4O2- 1 231.0887 0.05
232.1204 C11H14N5O- 1 232.1204 -0.02
233.1042 C11H13N4O2- 1 233.1044 -0.77
234.0759 C10H10N4O3- 1 234.0758 0.18
242.0808 C12H10N4O2- 1 242.0809 -0.31
243.0886 C12H11N4O2- 1 243.0887 -0.57
244.0965 C12H12N4O2- 1 244.0966 -0.47
245.1043 C12H13N4O2- 1 245.1044 -0.53
248.0911 C11H12N4O3- 1 248.0915 -1.45
257.1042 C13H13N4O2- 1 257.1044 -0.7
259.1073 C12H13N5O2- 1 259.1075 -0.78
259.1199 C13H15N4O2- 1 259.12 -0.65
260.1152 C12H14N5O2- 1 260.1153 -0.57
261.0995 C12H13N4O3- 2 261.0993 0.67
272.0789 C12H10N5O3- 1 272.0789 -0.19
287.1026 C13H13N5O3- 2 287.1024 0.77
288.1229 C14H16N4O3- 2 288.1228 0.39
300.1106 C14H14N5O3- 2 300.1102 1.22
303.1465 C17H21NO4- 2 303.1476 -3.75
315.1345 C17H19N2O4- 2 315.135 -1.84
330.1572 C16H20N5O3- 2 330.1572 0.17
331.1409 C16H19N4O4- 1 331.1412 -0.75
358.152 C17H20N5O4- 1 358.1521 -0.08
PK$NUM_PEAK: 164
PK$PEAK: m/z int. rel.int.
55.0302 250744.4 174
64.0191 1603.1 1
65.0145 13256.2 9
65.9985 38353.1 26
66.0098 22027.1 15
67.0302 39126.5 27
69.0347 5196.9 3
72.0092 80580.8 56
77.0146 31786.1 22
81.0458 1497 1
84.0455 387894 270
90.0349 1761 1
91.0301 13033.1 9
92.0142 18038 12
93.0096 1830.3 1
94.0298 6890.4 4
96.0455 28187.3 19
96.0568 1877.2 1
102.0223 2114.3 1
105.022 4978.5 3
105.0459 2144.4 1
106.0173 2358.9 1
106.0299 5437.7 3
107.0252 4027.2 2
114.0561 267623 186
115.0401 14953.1 10
116.0254 4025.7 2
117.0095 1612.1 1
118.03 8418.6 5
118.0413 2488.4 1
119.0251 770045.9 537
120.0089 4157.9 2
120.0203 4538.1 3
120.0329 49773.1 34
121.0408 23378.9 16
122.0244 1561.2 1
122.036 1976.7 1
130.0172 23460.9 16
131.0251 10611.3 7
132.0329 14526.5 10
132.0565 1573.1 1
133.028 4792.9 3
133.0408 39300.8 27
134.036 1446.7 1
135.0564 1647.5 1
143.0252 4134.8 2
144.0203 272323.6 189
145.0282 549148.2 383
146.0124 7760 5
146.0248 6638.8 4
146.036 52969 36
147.0201 373160.9 260
147.0438 121179.4 84
148.0279 42674.6 29
148.0517 72017.2 50
149.0356 6975.3 4
149.0469 2333 1
155.119 2112.9 1
157.028 1745.3 1
158.0122 100263.2 69
158.036 28751.2 20
159.0202 2166 1
159.0315 11545.4 8
159.0437 28977.5 20
159.0565 4529.8 3
160.0517 1036629.8 723
161.0357 18550.6 12
161.0476 4148.4 2
161.0595 38568 26
162.0311 10905.9 7
162.0435 35509.6 24
162.0544 10723.1 7
162.0674 6850.1 4
163.0515 7053.3 4
171.0199 1510.4 1
172.0154 58516.6 40
172.0518 18603.9 12
173.0232 70513 49
173.0356 57134.8 39
173.0469 94422.2 65
173.0588 27071.2 18
173.0834 6831.4 4
174.0309 34752.8 24
174.0547 587371.7 409
175.0625 830730 579
176.0465 129731.6 90
176.0703 14046.7 9
177.0782 28478.8 19
184.0521 1532.5 1
185.0468 35377 24
186.0308 4027 2
186.0434 1801.7 1
186.0547 6904.2 4
186.0672 7209.4 5
187.0261 58841.1 41
187.0389 37978.7 26
187.0625 240966 168
188.0344 29619.2 20
188.0466 242901.4 169
188.0703 210711.4 146
189.0544 31198.7 21
189.0781 29216.1 20
190.0495 4415.5 3
190.0625 2494.7 1
191.0336 1784 1
199.0262 2279.3 1
199.0625 18710.6 13
200.0342 6938 4
200.0466 23944.1 16
200.0704 76898.1 53
201.0419 385595.7 268
201.0782 72174.5 50
202.0497 824772.6 575
202.0861 906777.4 632
203.0576 1432052.6 999
204.0652 16378.3 11
205.0728 14676.5 10
206.0439 3554.3 2
212.0466 4111.6 2
213.0419 38837.6 27
213.0541 7471.5 5
213.0787 2356.9 1
214.0623 10101.6 7
214.086 11222.3 7
215.0574 79085.7 55
215.0938 128576.1 89
216.0653 187156.8 130
216.0772 10333.4 7
216.1015 53674.1 37
217.073 114512.9 79
218.081 42843.1 29
219.0283 4585.3 3
219.0519 7579.3 5
219.0881 1548.8 1
220.0601 4729.7 3
221.0681 39211.5 27
227.0578 6881.4 4
228.0653 84960.2 59
229.0731 69780.8 48
229.1091 14347 10
230.0809 445435.3 310
231.0888 36711.1 25
232.1204 25818.2 18
233.1042 4013.2 2
234.0759 62334 43
242.0808 2090.3 1
243.0886 169350.8 118
244.0965 228227.8 159
245.1043 28425.5 19
248.0911 1966 1
257.1042 8440 5
259.1073 16957 11
259.1199 6595.5 4
260.1152 39704.1 27
261.0995 4355.2 3
272.0789 4761.5 3
287.1026 13679.2 9
288.1229 2263.9 1
300.1106 2176.6 1
303.1465 5860.6 4
315.1345 2486 1
330.1572 44551.4 31
331.1409 14479.5 10
358.152 56691.5 39
//
