ACCESSION: MSBNK-Eawag-EQ329305
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 75; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$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$SPLASH: splash10-001i-1190000000-a1c84b0c3657d8000e35
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.65
54.0339 C3H4N+ 1 54.0338 0.64
55.018 C3H3O+ 1 55.0178 2.52
56.0496 C3H6N+ 1 56.0495 1.86
65.0385 C5H5+ 1 65.0386 -1.64
67.0543 C5H7+ 1 67.0542 1.09
68.0495 C4H6N+ 1 68.0495 0.06
69.0336 C4H5O+ 1 69.0335 0.85
70.0652 C4H8N+ 1 70.0651 0.63
71.0604 C3H7N2+ 1 71.0604 0.64
77.0386 C6H5+ 1 77.0386 0.82
79.0543 C6H7+ 1 79.0542 1.18
80.0495 C5H6N+ 1 80.0495 0.68
81.0335 C5H5O+ 1 81.0335 0.6
81.0573 C5H7N+ 1 81.0573 0.61
82.0652 C5H8N+ 1 82.0651 0.78
85.0762 C4H9N2+ 1 85.076 1.59
87.0918 C4H11N2+ 1 87.0917 0.86
94.0652 C6H8N+ 1 94.0651 0.26
95.0493 C6H7O+ 1 95.0491 1.35
96.0445 C5H6NO+ 1 96.0444 1.25
96.0807 C6H10N+ 1 96.0808 -1.2
98.0601 C5H8NO+ 1 98.06 1.12
105.0448 C6H5N2+ 1 105.0447 0.81
106.0526 C6H6N2+ 1 106.0525 0.29
107.0493 C7H7O+ 1 107.0491 1.3
109.0285 C6H5O2+ 1 109.0284 1.05
121.0284 C7H5O2+ 1 121.0284 0.12
122.0601 C7H8NO+ 1 122.06 0.24
124.0758 C7H10NO+ 1 124.0757 1.21
135.0442 C8H7O2+ 1 135.0441 0.92
135.0552 C7H7N2O+ 1 135.0553 -0.36
146.0232 C8H4NO2+ 1 146.0237 -3.18
147.0317 C8H5NO2+ 1 147.0315 1.7
147.0554 C8H7N2O+ 1 147.0553 0.41
150.0552 C8H8NO2+ 1 150.055 1.77
159.0557 C9H7N2O+ 1 159.0553 2.27
160.0511 C8H6N3O+ 2 160.0505 3.45
160.0742 C8H8N4+ 1 160.0743 -1.11
161.0711 C9H9N2O+ 1 161.0709 0.87
161.0822 C8H9N4+ 1 161.0822 -0.08
163.0391 C9H7O3+ 1 163.039 0.61
163.0504 C8H7N2O2+ 1 163.0502 1.33
173.0826 C9H9N4+ 1 173.0822 2.24
174.0902 C9H10N4+ 1 174.09 0.93
175.0507 C9H7N2O2+ 1 175.0502 2.78
175.0617 C8H7N4O+ 1 175.0614 1.79
175.0977 C9H11N4+ 1 175.0978 -0.59
176.0696 C8H8N4O+ 1 176.0693 1.97
177.066 C9H9N2O2+ 1 177.0659 1.11
177.0773 C8H9N4O+ 1 177.0771 1.2
178.0612 C8H8N3O2+ 1 178.0611 0.32
179.0815 C9H11N2O2+ 1 179.0815 -0.19
185.0823 C10H9N4+ 1 185.0822 0.53
186.0665 C10H8N3O+ 1 186.0662 1.41
186.0903 C10H10N4+ 1 186.09 1.68
187.0505 C10H7N2O2+ 1 187.0502 1.74
187.0977 C10H11N4+ 1 187.0978 -0.66
188.0457 C9H6N3O2+ 1 188.0455 1.58
188.0697 C9H8N4O+ 2 188.0693 2.27
189.066 C10H9N2O2+ 1 189.0659 0.77
189.0773 C9H9N4O+ 1 189.0771 1.23
190.0616 C9H8N3O2+ 2 190.0611 2.56
190.0738 C10H10N2O2+ 1 190.0737 0.69
191.0816 C10H11N2O2+ 1 191.0815 0.71
201.0773 C10H9N4O+ 1 201.0771 1.06
202.085 C10H10N4O+ 1 202.0849 0.63
203.0929 C10H11N4O+ 1 203.0927 0.6
204.0771 C10H10N3O2+ 2 204.0768 1.7
205.0723 C9H9N4O2+ 1 205.072 1.5
206.0563 C9H8N3O3+ 1 206.056 1.32
206.0801 C9H10N4O2+ 1 206.0798 1.28
206.092 C10H12N3O2+ 1 206.0924 -1.86
213.0775 C11H9N4O+ 2 213.0771 1.98
214.0611 C11H8N3O2+ 1 214.0611 -0.06
214.0847 C11H10N4O+ 1 214.0849 -0.95
215.0927 C11H11N4O+ 1 215.0927 -0.03
216.0773 C11H10N3O2+ 2 216.0768 2.35
216.0878 C10H10N5O+ 1 216.088 -0.86
217.0723 C10H9N4O2+ 2 217.072 1.37
218.0802 C10H10N4O2+ 2 218.0798 1.8
219.0879 C10H11N4O2+ 1 219.0877 1.09
220.0958 C10H12N4O2+ 2 220.0955 1.29
221.1036 C10H13N4O2+ 2 221.1033 1.26
222.0875 C10H12N3O3+ 1 222.0873 0.64
227.0932 C12H11N4O+ 2 227.0927 2.08
229.0724 C11H9N4O2+ 2 229.072 1.52
229.1086 C12H13N4O+ 2 229.1084 1.1
230.0799 C11H10N4O2+ 1 230.0798 0.45
230.0913 C12H12N3O2+ 1 230.0924 -4.71
231.088 C11H11N4O2+ 2 231.0877 1.46
232.0958 C11H12N4O2+ 2 232.0955 1.26
233.1035 C11H13N4O2+ 2 233.1033 0.93
234.1119 C11H14N4O2+ 2 234.1111 3.17
243.0881 C12H11N4O2+ 2 243.0877 1.68
244.0833 C11H10N5O2+ 2 244.0829 1.84
244.0961 C12H12N4O2+ 2 244.0955 2.47
244.1198 C12H14N5O+ 2 244.1193 2.06
245.1037 C12H13N4O2+ 2 245.1033 1.46
246.1351 C12H16N5O+ 2 246.1349 0.46
247.1193 C12H15N4O2+ 2 247.119 1.41
253.1321 C14H15N5+ 1 253.1322 -0.19
255.0878 C13H11N4O2+ 2 255.0877 0.54
257.1037 C13H13N4O2+ 2 257.1033 1.51
258.0993 C12H12N5O2+ 2 258.0986 3.02
258.1111 C13H14N4O2+ 1 258.1111 -0.18
259.1193 C13H15N4O2+ 2 259.119 1.42
260.1141 C12H14N5O2+ 1 260.1142 -0.39
271.119 C14H15N4O2+ 2 271.119 0.1
272.1147 C13H14N5O2+ 2 272.1142 1.87
273.1349 C14H17N4O2+ 2 273.1346 1.13
274.1302 C13H16N5O2+ 2 274.1299 1.09
275.138 C13H17N5O2+ 2 275.1377 1.14
281.1275 C15H15N5O+ 2 281.1271 1.24
282.135 C15H16N5O+ 2 282.1349 0.33
284.116 C16H16N2O3+ 1 284.1155 1.68
285.0983 C14H13N4O3+ 2 285.0982 0.47
288.146 C14H18N5O2+ 2 288.1455 1.8
290.1612 C14H20N5O2+ 2 290.1612 0.34
300.1458 C15H18N5O2+ 2 300.1455 0.9
308.1148 C16H14N5O2+ 2 308.1142 1.81
310.1302 C18H18N2O3+ 2 310.1312 -3.3
328.1409 C16H18N5O3+ 2 328.1404 1.41
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
53.0388 280259 1
54.0339 254156.2 1
55.018 9745482 55
56.0496 1841954.4 10
65.0385 304034.4 1
67.0543 546338.6 3
68.0495 2072157.8 11
69.0336 1899415.2 10
70.0652 9658330 55
71.0604 342475.2 1
77.0386 972088.9 5
79.0543 6935111.5 39
80.0495 2345086.8 13
81.0335 1983964.9 11
81.0573 939055.8 5
82.0652 6127027.5 35
85.0762 415861.5 2
87.0918 917433 5
94.0652 1563461.4 8
95.0493 4767872.5 27
96.0445 376610.3 2
96.0807 2193019.8 12
98.0601 45025624 257
105.0448 1520975 8
106.0526 297529.8 1
107.0493 6140424 35
109.0285 500341.7 2
121.0284 595521.5 3
122.0601 250121 1
124.0758 5594612.5 32
135.0442 14803993 84
135.0552 1206106.6 6
146.0232 319413.5 1
147.0317 459262.9 2
147.0554 1389594 7
150.0552 1064907.6 6
159.0557 289365.4 1
160.0511 529007.1 3
160.0742 275921 1
161.0711 1605321.2 9
161.0822 342381.5 1
163.0391 1477867.4 8
163.0504 605904.6 3
173.0826 354353.8 2
174.0902 6032212 34
175.0507 368726.1 2
175.0617 1143433 6
175.0977 498776.2 2
176.0696 1116301.9 6
177.066 5880873 33
177.0773 6399202 36
178.0612 588442.9 3
179.0815 500476.6 2
185.0823 557422.8 3
186.0665 1509578.2 8
186.0903 3573858.8 20
187.0505 286768.4 1
187.0977 842703.6 4
188.0457 1010313.4 5
188.0697 369160.5 2
189.066 3103846.8 17
189.0773 2536894.5 14
190.0616 2521713.8 14
190.0738 568184.2 3
191.0816 4212966 24
201.0773 3504852.5 20
202.085 5743993.5 32
203.0929 42733784 244
204.0771 15884922 90
205.0723 35128124 201
206.0563 1036596.5 5
206.0801 9341855 53
206.092 474323.5 2
213.0775 460216.9 2
214.0611 1584379.8 9
214.0847 389079.6 2
215.0927 1983794.6 11
216.0773 557344.9 3
216.0878 374781.5 2
217.0723 11622921 66
218.0802 7131028.5 40
219.0879 3781755 21
220.0958 2647400.5 15
221.1036 30905768 177
222.0875 2371053.8 13
227.0932 474832.9 2
229.0724 10004606 57
229.1086 1734880.6 9
230.0799 1803021.1 10
230.0913 777216.6 4
231.088 174426624 999
232.0958 33255422 190
233.1035 32065656 183
234.1119 441360.4 2
243.0881 4515500 25
244.0833 539369.6 3
244.0961 1181822.1 6
244.1198 1490791.8 8
245.1037 13163661 75
246.1351 2076675.4 11
247.1193 67823808 388
253.1321 2281531.8 13
255.0878 1532119 8
257.1037 7574530 43
258.0993 319980.5 1
258.1111 288807.5 1
259.1193 5224311 29
260.1141 1269388.6 7
271.119 391182.3 2
272.1147 4795037 27
273.1349 1212052.8 6
274.1302 9818852 56
275.138 462645.8 2
281.1275 349196.8 1
282.135 3667744.2 21
284.116 293541.8 1
285.0983 587723.8 3
288.146 1455765 8
290.1612 3931571.8 22
300.1458 1233321.9 7
308.1148 585266.6 3
310.1302 28382800 162
328.1409 9013477 51
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