ACCESSION: MSBNK-Eawag-EQ329304
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, 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 3293
CH$NAME: Doxazosin
CH$NAME: [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H25N5O5
CH$EXACT_MASS: 451.18557
CH$SMILES: COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC
CH$IUPAC: InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)
CH$LINK: CAS
74191-85-8
CH$LINK: KEGG
D07874
CH$LINK: PUBCHEM
CID:3157
CH$LINK: INCHIKEY
RUZYUOTYCVRMRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3045
CH$LINK: COMPTOX
DTXSID7022964
AC$INSTRUMENT: Q Exactive 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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 452.1933
MS$FOCUSED_ION: PRECURSOR_M/Z 452.1928
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
MS$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$SPLASH: splash10-000t-1091000000-cbd9b2106818ef5fd2ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 1.98
56.0496 C3H6N+ 1 56.0495 3.11
65.0387 C5H5+ 1 65.0386 1.13
68.0495 C4H6N+ 1 68.0495 0.8
69.0336 C4H5O+ 1 69.0335 0.85
70.0652 C4H8N+ 1 70.0651 0.63
71.0604 C3H7N2+ 1 71.0604 0.78
79.0543 C6H7+ 1 79.0542 0.55
80.0496 C5H6N+ 1 80.0495 1.93
81.0336 C5H5O+ 1 81.0335 1.22
81.0575 C5H7N+ 1 81.0573 1.97
82.0652 C5H8N+ 1 82.0651 1.15
85.076 C4H9N2+ 1 85.076 -0.41
87.0918 C4H11N2+ 1 87.0917 1.09
94.0652 C6H8N+ 1 94.0651 1.11
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 0.31
96.0808 C6H10N+ 1 96.0808 0.77
98.0601 C5H8NO+ 1 98.06 1.12
105.0448 C6H5N2+ 1 105.0447 1
106.0655 C7H8N+ 1 106.0651 3.53
107.0493 C7H7O+ 1 107.0491 1.3
109.0285 C6H5O2+ 1 109.0284 1.14
121.0284 C7H5O2+ 1 121.0284 0.28
123.0918 C7H11N2+ 1 123.0917 0.77
124.0758 C7H10NO+ 1 124.0757 1.04
135.0442 C8H7O2+ 1 135.0441 0.92
141.102 C7H13N2O+ 1 141.1022 -1.34
163.0394 C9H7O3+ 1 163.039 2.76
174.0904 C9H10N4+ 1 174.09 2.37
177.0658 C9H9N2O2+ 1 177.0659 -0.14
177.0771 C8H9N4O+ 1 177.0771 -0.15
186.0661 C10H8N3O+ 1 186.0662 -0.64
186.0902 C10H10N4+ 1 186.09 0.87
189.0662 C10H9N2O2+ 1 189.0659 1.83
189.077 C9H9N4O+ 1 189.0771 -0.67
191.0817 C10H11N2O2+ 1 191.0815 1.08
201.0772 C10H9N4O+ 1 201.0771 0.36
202.085 C10H10N4O+ 1 202.0849 0.63
203.0929 C10H11N4O+ 1 203.0927 0.75
204.0771 C10H10N3O2+ 1 204.0768 1.55
205.0723 C9H9N4O2+ 2 205.072 1.65
205.0974 C11H13N2O2+ 1 205.0972 1.39
206.0803 C9H10N4O2+ 2 206.0798 2.39
206.092 C10H12N3O2+ 1 206.0924 -1.76
214.0615 C11H8N3O2+ 2 214.0611 2
214.0857 C11H10N4O+ 2 214.0849 3.54
215.0931 C11H11N4O+ 2 215.0927 1.83
217.0725 C10H9N4O2+ 2 217.072 2.2
218.0804 C10H10N4O2+ 2 218.0798 2.49
219.0887 C10H11N4O2+ 2 219.0877 4.92
220.0959 C10H12N4O2+ 2 220.0955 1.92
221.1036 C10H13N4O2+ 2 221.1033 1.3
222.0874 C10H12N3O3+ 1 222.0873 0.51
229.0722 C11H9N4O2+ 2 229.072 1.04
229.1086 C12H13N4O+ 1 229.1084 0.8
230.0804 C11H10N4O2+ 2 230.0798 2.27
230.0924 C12H12N3O2+ 1 230.0924 0.07
231.088 C11H11N4O2+ 2 231.0877 1.38
232.0958 C11H12N4O2+ 2 232.0955 1.39
233.1036 C11H13N4O2+ 2 233.1033 1.15
234.1115 C11H14N4O2+ 2 234.1111 1.42
243.0881 C12H11N4O2+ 2 243.0877 1.68
244.096 C12H12N4O2+ 2 244.0955 2.06
244.1192 C12H14N5O+ 1 244.1193 -0.44
245.1037 C12H13N4O2+ 2 245.1033 1.66
246.1119 C12H14N4O2+ 2 246.1111 3.02
246.1352 C12H16N5O+ 2 246.1349 1.03
247.1193 C12H15N4O2+ 2 247.119 1.49
253.1325 C14H15N5+ 2 253.1322 1.04
255.0878 C13H11N4O2+ 2 255.0877 0.5
256.0944 C13H12N4O2+ 1 256.0955 -4.24
257.1036 C13H13N4O2+ 2 257.1033 1.04
258.0993 C12H12N5O2+ 2 258.0986 2.9
258.1115 C13H14N4O2+ 2 258.1111 1.33
259.1194 C13H15N4O2+ 2 259.119 1.77
260.1145 C12H14N5O2+ 2 260.1142 1.26
261.1223 C12H15N5O2+ 2 261.122 1.2
271.119 C14H15N4O2+ 2 271.119 0.21
272.1144 C13H14N5O2+ 2 272.1142 0.84
273.122 C13H15N5O2+ 1 273.122 -0.21
273.1349 C14H17N4O2+ 2 273.1346 1.24
274.1302 C13H16N5O2+ 2 274.1299 1.2
275.1142 C13H15N4O3+ 2 275.1139 1.17
275.1378 C13H17N5O2+ 2 275.1377 0.49
281.1278 C15H15N5O+ 2 281.1271 2.34
282.1353 C15H16N5O+ 2 282.1349 1.43
283.1423 C15H17N5O+ 2 283.1428 -1.52
284.1147 C16H16N2O3+ 2 284.1155 -3.04
285.098 C14H13N4O3+ 1 285.0982 -0.72
286.1079 C16H16NO4+ 2 286.1074 1.7
286.1294 C14H16N5O2+ 1 286.1299 -1.72
287.1381 C14H17N5O2+ 2 287.1377 1.3
288.1459 C14H18N5O2+ 2 288.1455 1.38
290.1615 C14H20N5O2+ 2 290.1612 1.17
296.1142 C15H14N5O2+ 2 296.1142 -0.04
299.1378 C15H17N5O2+ 2 299.1377 0.45
300.1457 C15H18N5O2+ 2 300.1455 0.8
301.13 C15H17N4O3+ 2 301.1295 1.57
302.1622 C15H20N5O2+ 2 302.1612 3.64
308.1141 C16H14N5O2+ 2 308.1142 -0.26
310.1302 C18H18N2O3+ 2 310.1312 -3.08
311.1381 C16H17N5O2+ 2 311.1377 1.2
314.1251 C15H16N5O3+ 2 314.1248 1.19
324.1449 C17H18N5O2+ 1 324.1455 -1.73
326.1616 C17H20N5O2+ 2 326.1612 1.47
328.1408 C16H18N5O3+ 2 328.1404 1.14
329.1488 C16H19N5O3+ 2 329.1482 1.64
342.1562 C17H20N5O3+ 2 342.1561 0.45
344.1721 C17H22N5O3+ 2 344.1717 1.17
436.1634 C22H22N5O5+ 1 436.1615 4.32
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
55.0179 4445355 19
56.0496 595009.7 2
65.0387 440295.4 1
68.0495 443820.6 1
69.0336 1957051.4 8
70.0652 10635076 45
71.0604 328669.7 1
79.0543 5294561.5 22
80.0496 1997011 8
81.0336 396682.6 1
81.0575 507960.3 2
82.0652 6509164.5 27
85.076 345080.2 1
87.0918 1235686.9 5
94.0652 366843.3 1
95.0492 2743788.5 11
96.0444 611718.8 2
96.0808 3006429.5 12
98.0601 66414096 284
105.0448 363238.7 1
106.0655 256942 1
107.0493 7906494.5 33
109.0285 373483.9 1
121.0284 546714.2 2
123.0918 298576.6 1
124.0758 15163748 65
135.0442 24150650 103
141.102 301825.9 1
163.0394 2972266 12
174.0904 339044.5 1
177.0658 1603328.9 6
177.0771 1906923.4 8
186.0661 291773.3 1
186.0902 1555558.2 6
189.0662 291526.2 1
189.077 1076449 4
191.0817 1619317 6
201.0772 1311511.9 5
202.085 3136582.2 13
203.0929 21925148 94
204.0771 8279633.5 35
205.0723 16019710 68
205.0974 1532517.1 6
206.0803 7438993.5 31
206.092 538524.6 2
214.0615 329193.2 1
214.0857 293734 1
215.0931 361238.8 1
217.0725 4445147.5 19
218.0804 1660505.4 7
219.0887 2140614.5 9
220.0959 9545507 40
221.1036 68750944 294
222.0874 3489748.8 14
229.0722 3633418.8 15
229.1086 1252197.4 5
230.0804 1499372.1 6
230.0924 1037928.9 4
231.088 84254792 361
232.0958 47790484 204
233.1036 38734336 166
234.1115 1320204.8 5
243.0881 2108246.2 9
244.096 1050171.8 4
244.1192 554818.9 2
245.1037 19696330 84
246.1119 365025 1
246.1352 2371365 10
247.1193 232920688 999
253.1325 1690587.1 7
255.0878 508649.5 2
256.0944 295128.1 1
257.1036 5787271 24
258.0993 325396.1 1
258.1115 1726626.5 7
259.1194 8281155.5 35
260.1145 2223387.8 9
261.1223 331817.3 1
271.119 2546831.8 10
272.1144 2853571.2 12
273.122 1027662.4 4
273.1349 5404008 23
274.1302 11307465 48
275.1142 958351.9 4
275.1378 1952410.5 8
281.1278 2419048.8 10
282.1353 5220642.5 22
283.1423 428514.9 1
284.1147 465706.4 1
285.098 1896824.9 8
286.1079 300342.5 1
286.1294 420541 1
287.1381 1170418.2 5
288.1459 12976925 55
290.1615 56767312 243
296.1142 2386497.8 10
299.1378 1715823.6 7
300.1457 5191977 22
301.13 6861629 29
302.1622 473872.9 2
308.1141 311168 1
310.1302 39504916 169
311.1381 2985844.2 12
314.1251 298938.7 1
324.1449 473403 2
326.1616 14616984 62
328.1408 32315946 138
329.1488 5024422.5 21
342.1562 316683.7 1
344.1721 45440992 194
436.1634 2834992.8 12
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