ACCESSION: MSBNK-Eawag-EQ329354
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-0a4i-0950000000-f649236044e4e2a5de38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0139 C2H3O2- 1 59.0139 0.8
65.9985 C3NO- 1 65.9985 -1.17
67.0302 C3H3N2- 1 67.0302 -0.32
70.0299 C3H4NO- 1 70.0298 0.32
81.0347 C5H5O- 1 81.0346 1.01
81.0459 C4H5N2- 1 81.0458 0.35
85.0295 C4H5O2- 1 85.0295 -0.27
90.0349 C6H4N- 1 90.0349 -0.03
91.019 C6H3O- 1 91.0189 0.46
92.0506 C6H6N- 1 92.0506 0.3
93.0346 C6H5O- 1 93.0346 0.34
106.0284 C4H2N4- 1 106.0285 -0.7
107.0378 C6H5NO- 1 107.0377 1.19
108.0218 C6H4O2- 1 108.0217 1.22
108.0456 C6H6NO- 1 108.0455 0.67
109.0295 C6H5O2- 1 109.0295 0.25
110.0725 C5H8N3- 1 110.0724 1.08
118.03 C7H4NO- 1 118.0298 1.04
119.025 C6H3N2O- 1 119.0251 -0.47
120.0455 C7H6NO- 1 120.0455 0.27
121.0296 C7H5O2- 1 121.0295 0.64
132.0454 C8H6NO- 1 132.0455 -0.28
133.041 C7H5N2O- 1 133.0407 1.61
134.0248 C7H4NO2- 1 134.0248 0.43
134.0611 C8H8NO- 1 134.0611 0.09
135.0452 C8H7O2- 1 135.0452 0.42
144.0202 C7H2N3O- 1 144.0203 -0.73
145.0282 C7H3N3O- 1 145.0282 0.34
145.0405 C8H5N2O- 1 145.0407 -1.56
146.036 C7H4N3O- 1 146.036 0.1
147.02 C7H3N2O2- 1 147.02 0.2
148.0277 C7H4N2O2- 1 148.0278 -0.51
148.0404 C8H6NO2- 1 148.0404 -0.22
148.0771 C9H10NO- 1 148.0768 1.91
150.056 C8H8NO2- 1 150.0561 -0.61
158.0122 C8H2N2O2- 1 158.0122 -0.04
158.0361 C8H4N3O- 1 158.036 0.98
160.0404 C9H6NO2- 1 160.0404 -0.01
160.0517 C8H6N3O- 1 160.0516 0.59
160.0767 C10H10NO- 1 160.0768 -0.36
161.0358 C8H5N2O2- 1 161.0357 0.8
161.0468 C7H5N4O- 1 161.0469 -0.83
162.0311 C7H4N3O2- 1 162.0309 1.17
162.0434 C8H6N2O2- 1 162.0435 -0.65
171.0434 C9H5N3O- 1 171.0438 -2.52
171.0677 C9H7N4- 1 171.0676 0.41
172.0153 C8H2N3O2- 1 172.0152 0.12
172.0516 C9H6N3O- 1 172.0516 -0.09
173.0231 C8H3N3O2- 1 173.0231 -0.09
173.0355 C9H5N2O2- 1 173.0357 -0.64
173.0598 C9H7N3O- 1 173.0595 1.73
174.0308 C8H4N3O2- 1 174.0309 -0.34
174.0545 C8H6N4O- 1 174.0547 -1.15
174.0673 C9H8N3O- 1 174.0673 -0.2
175.0626 C8H7N4O- 1 175.0625 0.43
177.1033 C10H13N2O- 1 177.1033 -0.04
178.0508 C9H8NO3- 1 178.051 -0.82
185.0471 C9H5N4O- 1 185.0469 0.9
185.0832 C10H9N4- 1 185.0833 -0.16
186.0308 C9H4N3O2- 1 186.0309 -0.64
186.0548 C9H6N4O- 1 186.0547 0.27
186.0672 C10H8N3O- 1 186.0673 -0.51
187.0389 C9H5N3O2- 1 187.0387 1.1
187.0625 C9H7N4O- 1 187.0625 -0.08
188.0341 C8H4N4O2- 1 188.034 0.4
188.0466 C9H6N3O2- 1 188.0466 0.37
188.0703 C9H8N4O- 1 188.0704 -0.48
189.0419 C8H5N4O2- 1 189.0418 0.59
199.0383 C10H5N3O2- 1 199.0387 -2.39
199.0627 C10H7N4O- 1 199.0625 0.63
200.0341 C9H4N4O2- 1 200.034 0.63
200.0701 C10H8N4O- 1 200.0704 -1.5
201.0415 C9H5N4O2- 1 201.0418 -1.59
201.0546 C10H7N3O2- 1 201.0544 0.92
201.0782 C10H9N4O- 1 201.0782 -0.02
202.0498 C9H6N4O2- 1 202.0496 0.92
202.0622 C10H8N3O2- 1 202.0622 0
203.0577 C9H7N4O2- 1 203.0574 1.09
203.07 C10H9N3O2- 1 203.07 -0.07
204.0653 C9H8N4O2- 1 204.0653 -0.07
213.0419 C10H5N4O2- 1 213.0418 0.66
213.0547 C11H7N3O2- 2 213.0544 1.43
213.0783 C11H9N4O- 1 213.0782 0.45
214.0497 C10H6N4O2- 1 214.0496 0.45
215.0575 C10H7N4O2- 1 215.0574 0.19
216.0653 C10H8N4O2- 1 216.0653 0.26
216.0777 C11H10N3O2- 1 216.0779 -0.74
217.073 C10H9N4O2- 1 217.0731 -0.5
220.0609 C9H8N4O3- 2 220.0602 3.28
227.0579 C11H7N4O2- 2 227.0574 2.03
227.0941 C12H11N4O- 2 227.0938 1.04
228.0653 C11H8N4O2- 1 228.0653 0.07
228.0771 C12H10N3O2- 1 228.0779 -3.16
229.073 C11H9N4O2- 1 229.0731 -0.26
229.0964 C11H11N5O- 2 229.0969 -2.31
230.0809 C11H10N4O2- 1 230.0809 -0.06
230.1046 C11H12N5O- 1 230.1047 -0.62
231.0886 C11H11N4O2- 1 231.0887 -0.52
233.0677 C10H9N4O3- 1 233.068 -1.35
240.065 C12H8N4O2- 1 240.0653 -1.31
241.0731 C12H9N4O2- 1 241.0731 -0.04
242.0812 C12H10N4O2- 2 242.0809 1.14
243.0885 C12H11N4O2- 1 243.0887 -1.07
244.0968 C12H12N4O2- 2 244.0966 1.13
244.12 C12H14N5O- 2 244.1204 -1.53
245.1039 C12H13N4O2- 1 245.1044 -2.12
247.0836 C11H11N4O3- 1 247.0837 -0.18
255.089 C13H11N4O2- 2 255.0887 0.94
256.0841 C12H10N5O2- 2 256.084 0.51
256.0965 C13H12N4O2- 1 256.0966 -0.21
257.092 C12H11N5O2- 2 257.0918 0.69
257.1045 C13H13N4O2- 2 257.1044 0.31
258.0995 C12H12N5O2- 1 258.0996 -0.42
259.0834 C12H11N4O3- 1 259.0837 -1.06
261.0873 C11H11N5O3- 2 261.0867 2.12
272.1157 C13H14N5O2- 2 272.1153 1.37
273.1231 C13H15N5O2- 1 273.1231 -0.12
276.1104 C12H14N5O3- 2 276.1102 0.53
284.1152 C14H14N5O2- 1 284.1153 -0.35
308.0919 C16H12N4O3- 2 308.0915 1.3
312.1101 C15H14N5O3- 2 312.1102 -0.43
420.1323 C21H18N5O5- 1 420.1313 2.21
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
59.0139 13382.1 5
65.9985 15276.4 6
67.0302 134989.9 58
70.0299 3575.9 1
81.0347 12922.8 5
81.0459 41491.3 17
85.0295 2718.3 1
90.0349 14521.3 6
91.019 4941.9 2
92.0506 137293.6 59
93.0346 36454.7 15
106.0284 4972.4 2
107.0378 33497.5 14
108.0218 124561.2 54
108.0456 832434.5 361
109.0295 2303462.5 999
110.0725 15628.5 6
118.03 345329.8 149
119.025 72627.2 31
120.0455 153143.6 66
121.0296 21778.9 9
132.0454 22423.7 9
133.041 3430.1 1
134.0248 147477.8 63
134.0611 130801.3 56
135.0452 423533.5 183
144.0202 58656.2 25
145.0282 21827.6 9
145.0405 14099.6 6
146.036 10936 4
147.02 151888.4 65
148.0277 16064.5 6
148.0404 34449 14
148.0771 2613.1 1
150.056 34348.7 14
158.0122 2533.4 1
158.0361 3266.9 1
160.0404 9686.7 4
160.0517 5055.3 2
160.0767 3068.9 1
161.0358 3665.9 1
161.0468 4673.7 2
162.0311 4917.7 2
162.0434 35389.4 15
171.0434 3686.8 1
171.0677 11874 5
172.0153 167602.7 72
172.0516 93310.8 40
173.0231 17483 7
173.0355 11306.4 4
173.0598 7571.3 3
174.0308 3714.9 1
174.0545 12689.6 5
174.0673 8968.4 3
175.0626 2446.5 1
177.1033 9852 4
178.0508 33800.5 14
185.0471 10430.3 4
185.0832 3612 1
186.0308 8718.1 3
186.0548 81553.7 35
186.0672 31140.5 13
187.0389 130604.3 56
187.0625 177396.4 76
188.0341 8889.8 3
188.0466 36264.1 15
188.0703 43557.2 18
189.0419 143708.1 62
199.0383 2454.8 1
199.0627 25174.8 10
200.0341 2508.9 1
200.0701 4744.7 2
201.0415 4392.6 1
201.0546 28404.4 12
201.0782 83378.4 36
202.0498 38317.4 16
202.0622 34166.9 14
203.0577 4091.4 1
203.07 12520.4 5
204.0653 88845.8 38
213.0419 33713.2 14
213.0547 14723.5 6
213.0783 95607.1 41
214.0497 571621.1 247
215.0575 991032.8 429
216.0653 97529.1 42
216.0777 35202.1 15
217.073 39292.9 17
220.0609 3386 1
227.0579 8981.7 3
227.0941 4789.3 2
228.0653 24369.2 10
228.0771 4879.1 2
229.073 388557 168
229.0964 32371.5 14
230.0809 193928.6 84
230.1046 108467.5 47
231.0886 37246.9 16
233.0677 34016.8 14
240.065 3266.6 1
241.0731 171942.8 74
242.0812 33908.8 14
243.0885 14667.6 6
244.0968 7529.8 3
244.12 2825 1
245.1039 3573.6 1
247.0836 5036.3 2
255.089 8815.8 3
256.0841 3398.9 1
256.0965 11337.1 4
257.092 50305.2 21
257.1045 8251 3
258.0995 352804.5 153
259.0834 4584.1 1
261.0873 10010.8 4
272.1157 17569.6 7
273.1231 30716.8 13
276.1104 20548.8 8
284.1152 4974.9 2
308.0919 2578.8 1
312.1101 12447.1 5
420.1323 10497.4 4
//
