ACCESSION: MSBNK-Eawag-EQ329353
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0a4i-0970000000-5261f1bc60ceee4364de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0138 C2H3O2- 1 59.0139 -0.9
65.9986 C3NO- 1 65.9985 0.35
67.0302 C3H3N2- 1 67.0302 -0.17
68.0142 C3H2NO- 1 68.0142 -0.11
81.0346 C5H5O- 1 81.0346 0.27
81.0459 C4H5N2- 1 81.0458 0.84
85.0295 C4H5O2- 1 85.0295 0.44
90.0347 C6H4N- 1 90.0349 -2.03
91.0189 C6H3O- 1 91.0189 -0.2
92.0506 C6H6N- 1 92.0506 -0.03
93.0346 C6H5O- 1 93.0346 0.66
106.0425 C7H6O- 1 106.0424 0.72
107.0378 C6H5NO- 1 107.0377 0.82
108.0218 C6H4O2- 1 108.0217 0.76
108.0455 C6H6NO- 1 108.0455 0.49
109.0295 C6H5O2- 1 109.0295 0.16
110.0724 C5H8N3- 1 110.0724 -0.1
112.0404 C5H6NO2- 1 112.0404 -0.02
118.0299 C7H4NO- 1 118.0298 0.79
119.025 C6H3N2O- 1 119.0251 -0.3
120.0455 C7H6NO- 1 120.0455 0.02
121.0295 C7H5O2- 1 121.0295 -0.11
132.0454 C8H6NO- 1 132.0455 -0.28
133.0295 C8H5O2- 1 133.0295 0.28
133.0404 C7H5N2O- 1 133.0407 -2.83
134.0248 C7H4NO2- 1 134.0248 0.21
134.0612 C8H8NO- 1 134.0611 0.24
135.0452 C8H7O2- 1 135.0452 0.35
136.0762 C8H10NO- 1 136.0768 -4.1
144.0202 C7H2N3O- 1 144.0203 -0.8
147.0201 C7H3N2O2- 1 147.02 0.81
148.0404 C8H6NO2- 1 148.0404 -0.15
149.0243 C8H5O3- 1 149.0244 -0.86
150.056 C8H8NO2- 1 150.0561 -0.55
160.0404 C9H6NO2- 1 160.0404 0.11
160.0767 C10H10NO- 1 160.0768 -0.42
162.0307 C7H4N3O2- 1 162.0309 -1.42
162.0435 C8H6N2O2- 1 162.0435 0.39
172.0152 C8H2N3O2- 1 172.0152 -0.23
172.0515 C9H6N3O- 1 172.0516 -0.55
173.0228 C8H3N3O2- 1 173.0231 -1.53
173.0352 C9H5N2O2- 1 173.0357 -2.32
177.1033 C10H13N2O- 1 177.1033 -0.43
178.0509 C9H8NO3- 1 178.051 -0.49
186.055 C9H6N4O- 1 186.0547 1.67
186.067 C10H8N3O- 1 186.0673 -1.43
187.0388 C9H5N3O2- 1 187.0387 0.29
187.0621 C9H7N4O- 2 187.0625 -2.48
188.0468 C9H6N3O2- 1 188.0466 1.28
188.0705 C9H8N4O- 1 188.0704 0.91
189.0419 C8H5N4O2- 1 189.0418 0.32
192.0668 C10H10NO3- 1 192.0666 1.21
199.0627 C10H7N4O- 1 199.0625 1.08
201.054 C10H7N3O2- 1 201.0544 -2.06
201.0782 C10H9N4O- 1 201.0782 -0.02
202.0498 C9H6N4O2- 1 202.0496 0.87
202.0623 C10H8N3O2- 1 202.0622 0.69
203.0581 C9H7N4O2- 2 203.0574 3.35
203.0699 C10H9N3O2- 1 203.07 -0.42
204.0652 C9H8N4O2- 1 204.0653 -0.22
213.0415 C10H5N4O2- 1 213.0418 -1.4
213.0545 C11H7N3O2- 1 213.0544 0.63
213.0784 C11H9N4O- 1 213.0782 0.92
214.0497 C10H6N4O2- 1 214.0496 0.17
215.0575 C10H7N4O2- 1 215.0574 0.24
216.0652 C10H8N4O2- 1 216.0653 -0.34
216.0777 C11H10N3O2- 1 216.0779 -0.93
217.0732 C10H9N4O2- 1 217.0731 0.42
219.0888 C10H11N4O2- 1 219.0887 0.32
227.0583 C11H7N4O2- 2 227.0574 3.62
227.0934 C12H11N4O- 2 227.0938 -1.91
228.0652 C11H8N4O2- 1 228.0653 -0.32
228.0778 C12H10N3O2- 1 228.0779 -0.22
229.073 C11H9N4O2- 1 229.0731 -0.21
230.0808 C11H10N4O2- 1 230.0809 -0.32
231.0886 C11H11N4O2- 1 231.0887 -0.52
233.0679 C10H9N4O3- 1 233.068 -0.32
241.0731 C12H9N4O2- 1 241.0731 0
242.0808 C12H10N4O2- 1 242.0809 -0.35
243.0887 C12H11N4O2- 1 243.0887 -0.12
244.0964 C12H12N4O2- 1 244.0966 -0.84
244.1204 C12H14N5O- 1 244.1204 0.23
245.1043 C12H13N4O2- 1 245.1044 -0.24
247.0831 C11H11N4O3- 1 247.0837 -2.44
255.0884 C13H11N4O2- 1 255.0887 -1.29
256.0965 C13H12N4O2- 1 256.0966 -0.33
257.0918 C12H11N5O2- 1 257.0918 -0.25
257.1044 C13H13N4O2- 1 257.1044 0.08
258.0995 C12H12N5O2- 1 258.0996 -0.54
259.0836 C12H11N4O3- 1 259.0837 -0.25
271.0834 C13H11N4O3- 1 271.0837 -0.9
271.1195 C14H15N4O2- 1 271.12 -2.17
272.1154 C13H14N5O2- 2 272.1153 0.48
273.1232 C13H15N5O2- 2 273.1231 0.21
276.1098 C12H14N5O3- 1 276.1102 -1.68
281.0678 C14H9N4O3- 1 281.068 -0.72
288.1465 C14H18N5O2- 2 288.1466 -0.31
295.0957 C16H13N3O3- 1 295.0962 -1.93
296.0915 C15H12N4O3- 2 296.0915 0.11
308.0911 C16H12N4O3- 1 308.0915 -1.16
312.1099 C15H14N5O3- 1 312.1102 -0.91
323.1155 C17H15N4O3- 2 323.115 1.6
380.1728 C20H22N5O3- 2 380.1728 -0.03
392.1363 C20H18N5O4- 2 392.1364 -0.25
420.1314 C21H18N5O5- 1 420.1313 0.09
435.1542 C22H21N5O5- 1 435.1548 -1.53
438.1431 C21H20N5O6- 1 438.1419 2.65
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
59.0138 26459.4 18
65.9986 12034 8
67.0302 35911.1 24
68.0142 2050.5 1
81.0346 3975.5 2
81.0459 7894.3 5
85.0295 3219 2
90.0347 2445 1
91.0189 2226.2 1
92.0506 54691.3 37
93.0346 18307.8 12
106.0425 9759.2 6
107.0378 17335.2 11
108.0218 52726.6 36
108.0455 917734.4 632
109.0295 1449943.5 999
110.0724 10651.5 7
112.0404 2956 2
118.0299 434035 299
119.025 11866.5 8
120.0455 184847 127
121.0295 22070.5 15
132.0454 23215.9 15
133.0295 3823.5 2
133.0404 4325.9 2
134.0248 116052.7 79
134.0612 287927.8 198
135.0452 574701.8 395
136.0762 2751.5 1
144.0202 16160.7 11
147.0201 36508.9 25
148.0404 91784 63
149.0243 4880.8 3
150.056 184553.4 127
160.0404 24022.6 16
160.0767 19670.5 13
162.0307 8363.6 5
162.0435 44282.3 30
172.0152 82944.1 57
172.0515 7447.4 5
173.0228 9240.4 6
173.0352 3069.2 2
177.1033 63867.5 44
178.0509 260587.9 179
186.055 3946.9 2
186.067 2826.5 1
187.0388 298302.5 205
187.0621 43468.3 29
188.0468 15434.4 10
188.0705 2523.8 1
189.0419 65016.4 44
192.0668 23597.7 16
199.0627 8740.2 6
201.054 2983.4 2
201.0782 22440.2 15
202.0498 8073.9 5
202.0623 84381.4 58
203.0581 4063.6 2
203.0699 19430.9 13
204.0652 211878.5 145
213.0415 8040.7 5
213.0545 3614.3 2
213.0784 18950.5 13
214.0497 156235.1 107
215.0575 534146.8 368
216.0652 58400.1 40
216.0777 33259.8 22
217.0732 67510.3 46
219.0888 65213.5 44
227.0583 3929.3 2
227.0934 4256.7 2
228.0652 18518.9 12
228.0778 13035.8 8
229.073 573640.9 395
230.0808 787447.2 542
231.0886 144120 99
233.0679 3486.6 2
241.0731 165709.7 114
242.0808 51382.7 35
243.0887 23048.7 15
244.0964 73692.1 50
244.1204 4383.5 3
245.1043 118252.9 81
247.0831 2595.6 1
255.0884 10812.5 7
256.0965 90176.5 62
257.0918 62035.1 42
257.1044 22161.8 15
258.0995 472147.8 325
259.0836 2365.1 1
271.0834 9135 6
271.1195 14161.4 9
272.1154 89051.3 61
273.1232 309854 213
276.1098 8153.2 5
281.0678 4751.3 3
288.1465 48537 33
295.0957 4046.1 2
296.0915 19676.6 13
308.0911 2969.2 2
312.1099 15810.8 10
323.1155 3320.7 2
380.1728 9867 6
392.1363 21915.6 15
420.1314 180495.8 124
435.1542 9738.5 6
438.1431 4824.8 3
//
