ACCESSION: MSBNK-Eawag-EQ329352
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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 496.1842
MS$FOCUSED_ION: PRECURSOR_M/Z 450.1783
MS$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$SPLASH: splash10-0kei-0981100000-a9ee3121ba6832366f8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.9
65.9984 C3NO- 1 65.9985 -2.08
67.0301 C3H3N2- 1 67.0302 -1.52
68.0142 C3H2NO- 1 68.0142 0.19
85.0295 C4H5O2- 1 85.0295 0.2
92.0508 C6H6N- 1 92.0506 2.03
106.0426 C7H6O- 1 106.0424 1.57
107.0379 C6H5NO- 1 107.0377 2.03
108.0455 C6H6NO- 1 108.0455 0.3
109.0295 C6H5O2- 1 109.0295 0.25
110.0723 C5H8N3- 1 110.0724 -0.83
112.0403 C5H6NO2- 1 112.0404 -0.82
118.0299 C7H4NO- 1 118.0298 0.87
120.0455 C7H6NO- 1 120.0455 0.19
121.0295 C7H5O2- 1 121.0295 0.14
122.0612 C7H8NO- 1 122.0611 0.68
132.0454 C8H6NO- 1 132.0455 -1.04
133.0295 C8H5O2- 1 133.0295 0.05
134.0248 C7H4NO2- 1 134.0248 0.06
134.0611 C8H8NO- 1 134.0611 0.09
135.0452 C8H7O2- 1 135.0452 0.35
144.0197 C7H2N3O- 1 144.0203 -4.2
147.0198 C7H3N2O2- 1 147.02 -1.5
148.0404 C8H6NO2- 1 148.0404 0.19
148.0767 C9H10NO- 1 148.0768 -0.39
149.0244 C8H5O3- 1 149.0244 -0.05
150.056 C8H8NO2- 1 150.0561 -0.55
160.0404 C9H6NO2- 1 160.0404 -0.08
160.0768 C10H10NO- 1 160.0768 0.33
162.0433 C8H6N2O2- 1 162.0435 -0.84
172.015 C8H2N3O2- 1 172.0152 -1.28
176.0717 C10H10NO2- 1 176.0717 -0.13
177.0672 C9H9N2O2- 1 177.067 1.52
177.1033 C10H13N2O- 1 177.1033 -0.21
178.0509 C9H8NO3- 1 178.051 -0.49
187.0388 C9H5N3O2- 1 187.0387 0.4
189.042 C8H5N4O2- 1 189.0418 1.22
192.0666 C10H10NO3- 1 192.0666 -0.09
202.0622 C10H8N3O2- 1 202.0622 0
202.0987 C11H12N3O- 1 202.0986 0.42
203.0697 C10H9N3O2- 1 203.07 -1.5
204.0653 C9H8N4O2- 1 204.0653 -0.02
205.0493 C9H7N3O3- 1 205.0493 0.1
214.0497 C10H6N4O2- 1 214.0496 0.59
215.0575 C10H7N4O2- 1 215.0574 0.1
216.0652 C10H8N4O2- 1 216.0653 -0.16
216.0773 C11H10N3O2- 1 216.0779 -2.68
217.0735 C10H9N4O2- 2 217.0731 1.71
218.0934 C11H12N3O2- 1 218.0935 -0.51
219.0887 C10H11N4O2- 1 219.0887 -0.13
219.1134 C12H15N2O2- 2 219.1139 -2.29
228.0656 C11H8N4O2- 2 228.0653 1.34
229.0732 C11H9N4O2- 1 229.0731 0.35
229.0855 C12H11N3O2- 1 229.0857 -0.81
230.0809 C11H10N4O2- 1 230.0809 -0.28
231.0887 C11H11N4O2- 1 231.0887 -0.21
241.0736 C12H9N4O2- 2 241.0731 1.87
242.0812 C12H10N4O2- 2 242.0809 1.26
243.0886 C12H11N4O2- 1 243.0887 -0.57
244.0966 C12H12N4O2- 1 244.0966 -0.02
244.1092 C13H14N3O2- 1 244.1092 0.04
245.1043 C12H13N4O2- 1 245.1044 -0.53
246.0756 C11H10N4O3- 1 246.0758 -1.09
247.1086 C13H15N2O3- 2 247.1088 -0.95
256.0965 C13H12N4O2- 1 256.0966 -0.33
257.092 C12H11N5O2- 2 257.0918 0.69
257.1043 C13H13N4O2- 1 257.1044 -0.39
258.0995 C12H12N5O2- 1 258.0996 -0.42
271.0844 C13H11N4O3- 2 271.0837 2.83
271.1201 C14H15N4O2- 2 271.12 0.19
272.1154 C13H14N5O2- 2 272.1153 0.26
273.1232 C13H15N5O2- 2 273.1231 0.21
288.1465 C14H18N5O2- 1 288.1466 -0.41
289.0943 C13H13N4O4- 2 289.0942 0.35
295.0963 C16H13N3O3- 2 295.0962 0.24
296.0906 C15H12N4O3- 1 296.0915 -2.9
300.1099 C14H14N5O3- 1 300.1102 -0.98
310.1202 C17H16N3O3- 2 310.1197 1.69
311.1152 C16H15N4O3- 2 311.115 0.69
315.1094 C15H15N4O4- 1 315.1099 -1.68
325.1177 C16H15N5O3- 1 325.118 -1.01
337.1312 C18H17N4O3- 2 337.1306 1.83
340.1415 C17H18N5O3- 2 340.1415 -0.19
365.1493 C19H19N5O3- 2 365.1493 -0.16
379.1779 C21H23N4O3- 1 379.1776 0.89
380.1728 C20H22N5O3- 2 380.1728 -0.11
392.1369 C20H18N5O4- 2 392.1364 1.15
420.1314 C21H18N5O5- 1 420.1313 0.16
422.1847 C22H24N5O4- 1 422.1834 3.2
434.1472 C22H20N5O5- 1 434.147 0.59
435.1549 C22H21N5O5- 1 435.1548 0.21
438.1409 C21H20N5O6- 1 438.1419 -2.37
450.1784 C23H24N5O5- 1 450.1783 0.26
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
59.0138 38036.1 27
65.9984 2279.3 1
67.0301 19978.2 14
68.0142 3549.9 2
85.0295 18450.7 13
92.0508 7566.7 5
106.0426 4182.1 3
107.0379 2631.7 1
108.0455 544485.9 392
109.0295 776273.4 560
110.0723 17787.5 12
112.0403 3400.2 2
118.0299 351870.6 253
120.0455 79907.6 57
121.0295 13848.5 9
122.0612 2435.6 1
132.0454 2516 1
133.0295 4815.4 3
134.0248 59577.5 42
134.0611 276442.2 199
135.0452 296384.6 213
144.0197 1975.9 1
147.0198 2427.5 1
148.0404 136128.5 98
148.0767 8499.3 6
149.0244 3270.5 2
150.056 404383.2 291
160.0404 30440.2 21
160.0768 40143.8 28
162.0433 23213.7 16
172.015 8268.4 5
176.0717 12808.3 9
177.0672 21360.9 15
177.1033 59091.4 42
178.0509 1384156.5 999
187.0388 166390.4 120
189.042 2129.6 1
192.0666 53293.7 38
202.0622 392673.3 283
202.0987 33019.4 23
203.0697 20045.5 14
204.0653 120982.9 87
205.0493 15330.4 11
214.0497 10029.3 7
215.0575 52848.7 38
216.0652 12303.4 8
216.0773 3058.7 2
217.0735 26934.5 19
218.0934 23144.7 16
219.0887 223248.1 161
219.1134 31928.5 23
228.0656 17081.6 12
229.0732 98942.1 71
229.0855 12277.4 8
230.0809 488134.2 352
231.0887 122743.7 88
241.0736 18746.6 13
242.0812 29107.5 21
243.0886 31337.3 22
244.0966 73618 53
244.1092 26005.1 18
245.1043 527105.1 380
246.0756 9888.7 7
247.1086 44028.1 31
256.0965 100516.8 72
257.092 5301.7 3
257.1043 61696.4 44
258.0995 72868.4 52
271.0844 8264.6 5
271.1201 76392.4 55
272.1154 157935 113
273.1232 489833.9 353
288.1465 1019187.5 735
289.0943 2680.8 1
295.0963 4666.4 3
296.0906 2325.7 1
300.1099 17275.2 12
310.1202 22041.4 15
311.1152 46506.9 33
315.1094 4085.3 2
325.1177 2760.8 1
337.1312 9252 6
340.1415 19214.9 13
365.1493 17772.1 12
379.1779 47714.3 34
380.1728 619016.8 446
392.1369 32623.3 23
420.1314 217348.1 156
422.1847 2302.6 1
434.1472 3089.3 2
435.1549 363634.8 262
438.1409 2557.5 1
450.1784 354567.2 255
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