ACCESSION: MSBNK-Eawag-EQ329306
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-001i-1390000000-e802cb93ca8d6934ee96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 2.89
54.034 C3H4N+ 1 54.0338 2.49
55.018 C3H3O+ 1 55.0178 2.34
56.0496 C3H6N+ 1 56.0495 2.22
57.0448 C2H5N2+ 1 57.0447 1.67
65.0386 C5H5+ 1 65.0386 0.82
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.65
68.0496 C4H6N+ 1 68.0495 1.24
69.0336 C4H5O+ 1 69.0335 1
69.0448 C3H5N2+ 1 69.0447 0.8
70.0652 C4H8N+ 1 70.0651 0.63
71.0128 C3H3O2+ 1 71.0128 0.62
71.0604 C3H7N2+ 1 71.0604 0.78
77.0387 C6H5+ 1 77.0386 1.21
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 0.93
81.0335 C5H5O+ 1 81.0335 0.36
81.0573 C5H7N+ 1 81.0573 0.12
82.0652 C5H8N+ 1 82.0651 0.42
85.0761 C4H9N2+ 1 85.076 0.77
87.0918 C4H11N2+ 1 87.0917 1.55
90.0337 C6H4N+ 1 90.0338 -1.62
91.0417 C6H5N+ 1 91.0417 0.98
94.0652 C6H8N+ 1 94.0651 0.68
95.0492 C6H7O+ 1 95.0491 0.93
96.0444 C5H6NO+ 1 96.0444 0.1
96.0808 C6H10N+ 1 96.0808 0.46
98.0601 C5H8NO+ 1 98.06 0.91
105.0448 C6H5N2+ 1 105.0447 1.1
106.0527 C6H6N2+ 1 106.0525 1.04
106.0652 C7H8N+ 1 106.0651 1.08
107.0493 C7H7O+ 1 107.0491 1.2
109.0285 C6H5O2+ 1 109.0284 0.86
118.0526 C7H6N2+ 1 118.0525 0.34
119.0367 C7H5NO+ 1 119.0366 0.8
120.0446 C7H6NO+ 1 120.0444 1.33
120.0557 C6H6N3+ 1 120.0556 0.64
121.0284 C7H5O2+ 1 121.0284 0.12
121.076 C7H9N2+ 1 121.076 -0.12
122.0601 C7H8NO+ 1 122.06 0.16
123.0916 C7H11N2+ 1 123.0917 -0.77
124.0758 C7H10NO+ 1 124.0757 0.88
131.0482 C7H5N3+ 1 131.0478 3.29
131.0605 C8H7N2+ 1 131.0604 0.57
132.0681 C8H8N2+ 1 132.0682 -0.53
133.0397 C7H5N2O+ 1 133.0396 0.53
133.0635 C7H7N3+ 1 133.0634 0.09
133.076 C8H9N2+ 1 133.076 -0.11
134.0475 C7H6N2O+ 1 134.0475 -0.03
134.06 C8H8NO+ 1 134.06 -0.38
135.0442 C8H7O2+ 1 135.0441 0.92
135.0554 C7H7N2O+ 1 135.0553 0.6
144.0559 C8H6N3+ 1 144.0556 1.99
145.0397 C8H5N2O+ 1 145.0396 0.28
146.0235 C8H4NO2+ 1 146.0237 -0.79
147.0316 C8H5NO2+ 1 147.0315 1.09
147.0555 C8H7N2O+ 1 147.0553 1.16
147.0668 C7H7N4+ 1 147.0665 1.55
148.0396 C8H6NO2+ 1 148.0393 1.99
148.0746 C7H8N4+ 1 148.0743 1.7
149.0711 C8H9N2O+ 1 149.0709 1.14
149.0823 C7H9N4+ 1 149.0822 1.12
150.0551 C8H8NO2+ 1 150.055 1.17
158.0716 C9H8N3+ 1 158.0713 2.13
159.0557 C9H7N2O+ 1 159.0553 2.52
159.0665 C8H7N4+ 1 159.0665 -0.27
160.0507 C8H6N3O+ 1 160.0505 1.07
160.0744 C8H8N4+ 1 160.0743 0.33
161.0349 C8H5N2O2+ 1 161.0346 1.84
161.0584 C8H7N3O+ 1 161.0584 0.29
161.0711 C9H9N2O+ 1 161.0709 0.94
161.0819 C8H9N4+ 1 161.0822 -1.51
162.0425 C8H6N2O2+ 1 162.0424 0.56
162.0539 C7H6N4O+ 1 162.0536 2.02
162.0663 C8H8N3O+ 1 162.0662 1
163.0392 C9H7O3+ 1 163.039 1.65
163.0502 C8H7N2O2+ 1 163.0502 -0.27
172.0746 C9H8N4+ 1 172.0743 1.76
173.0347 C9H5N2O2+ 1 173.0346 1.08
173.0587 C9H7N3O+ 1 173.0584 2.12
173.0826 C9H9N4+ 1 173.0822 2.53
174.0662 C9H8N3O+ 1 174.0662 0.35
174.0902 C9H10N4+ 1 174.09 1.1
175.0505 C9H7N2O2+ 1 175.0502 1.58
175.0617 C8H7N4O+ 1 175.0614 1.44
175.098 C9H11N4+ 1 175.0978 0.78
176.0581 C9H8N2O2+ 1 176.058 0.52
176.0695 C8H8N4O+ 1 176.0693 1.35
176.0817 C9H10N3O+ 1 176.0818 -0.62
177.066 C9H9N2O2+ 1 177.0659 0.6
177.0772 C8H9N4O+ 1 177.0771 0.75
178.0615 C8H8N3O2+ 1 178.0611 2.01
184.0506 C10H6N3O+ 1 184.0505 0.55
185.0824 C10H9N4+ 1 185.0822 1.17
186.0665 C10H8N3O+ 1 186.0662 1.62
186.0902 C10H10N4+ 1 186.09 1.03
187.0506 C10H7N2O2+ 1 187.0502 2.01
187.098 C10H11N4+ 1 187.0978 1.11
188.0456 C9H6N3O2+ 1 188.0455 0.78
188.0697 C9H8N4O+ 1 188.0693 2.11
189.0539 C9H7N3O2+ 2 189.0533 3.45
189.0661 C10H9N2O2+ 1 189.0659 1.41
189.0772 C9H9N4O+ 1 189.0771 0.86
190.0614 C9H8N3O2+ 1 190.0611 1.51
190.0741 C10H10N2O2+ 1 190.0737 2.22
190.0849 C9H10N4O+ 1 190.0849 -0.22
191.0817 C10H11N2O2+ 1 191.0815 1.08
191.0916 C8H15O5+ 1 191.0914 0.99
199.0982 C11H11N4+ 2 199.0978 1.84
200.07 C10H8N4O+ 2 200.0693 3.59
200.106 C11H12N4+ 2 200.1056 1.71
201.0772 C10H9N4O+ 1 201.0771 0.36
202.0612 C10H8N3O2+ 1 202.0611 0.63
202.0851 C10H10N4O+ 1 202.0849 1.08
203.0928 C10H11N4O+ 1 203.0927 0.46
204.0771 C10H10N3O2+ 1 204.0768 1.55
205.0723 C9H9N4O2+ 1 205.072 1.4
206.0563 C9H8N3O3+ 1 206.056 1.47
206.0802 C9H10N4O2+ 2 206.0798 1.71
206.0927 C10H12N3O2+ 1 206.0924 1.34
211.0978 C12H11N4+ 1 211.0978 -0.25
212.045 C11H6N3O2+ 1 212.0455 -2.37
213.0779 C11H9N4O+ 2 213.0771 4.05
214.0613 C11H8N3O2+ 1 214.0611 1.06
214.085 C11H10N4O+ 1 214.0849 0.55
215.0566 C10H7N4O2+ 1 215.0564 1.15
215.0928 C11H11N4O+ 1 215.0927 0.24
216.0774 C11H10N3O2+ 2 216.0768 2.9
216.089 C10H10N5O+ 2 216.088 4.46
217.0723 C10H9N4O2+ 2 217.072 1.42
218.0802 C10H10N4O2+ 2 218.0798 1.57
219.088 C10H11N4O2+ 2 219.0877 1.73
221.1036 C10H13N4O2+ 2 221.1033 1.26
222.0875 C10H12N3O3+ 1 222.0873 0.64
227.0567 C11H7N4O2+ 2 227.0564 1.71
227.0929 C12H11N4O+ 1 227.0927 0.89
229.0723 C11H9N4O2+ 2 229.072 1.3
229.1091 C12H13N4O+ 2 229.1084 2.94
230.0802 C11H10N4O2+ 2 230.0798 1.71
230.0914 C12H12N3O2+ 1 230.0924 -4.45
231.0879 C11H11N4O2+ 2 231.0877 1.25
232.0958 C11H12N4O2+ 2 232.0955 1.22
233.1035 C11H13N4O2+ 2 233.1033 1.02
243.088 C12H11N4O2+ 2 243.0877 1.39
244.0835 C11H10N5O2+ 2 244.0829 2.41
244.0947 C12H12N4O2+ 1 244.0955 -3.35
244.1196 C12H14N5O+ 2 244.1193 1.16
245.1035 C12H13N4O2+ 2 245.1033 0.89
247.0829 C11H11N4O3+ 2 247.0826 1.43
247.1193 C12H15N4O2+ 2 247.119 1.41
252.1248 C14H14N5+ 2 252.1244 1.54
253.1324 C14H15N5+ 2 253.1322 0.6
255.0877 C13H11N4O2+ 2 255.0877 0.38
256.0835 C12H10N5O2+ 2 256.0829 2.3
257.1036 C13H13N4O2+ 2 257.1033 1.16
258.099 C12H12N5O2+ 2 258.0986 1.93
259.12 C13H15N4O2+ 2 259.119 4.01
267.0879 C14H11N4O2+ 2 267.0877 0.85
272.1148 C13H14N5O2+ 2 272.1142 2.09
274.1302 C13H16N5O2+ 2 274.1299 1.31
282.135 C15H16N5O+ 2 282.1349 0.33
285.0986 C14H13N4O3+ 2 285.0982 1.41
308.1141 C16H14N5O2+ 2 308.1142 -0.17
310.1301 C18H18N2O3+ 2 310.1312 -3.59
328.1419 C16H18N5O3+ 2 328.1404 4.49
PK$NUM_PEAK: 166
PK$PEAK: m/z int. rel.int.
53.0387 351931.4 1
54.034 196000.7 1
55.018 12975121 66
56.0496 2728543.2 13
57.0448 280374.8 1
65.0386 1560874 7
67.0417 320117.3 1
67.0543 262927.8 1
68.0496 3017220.5 15
69.0336 1462791.8 7
69.0448 541753.1 2
70.0652 9167934 46
71.0128 449250.4 2
71.0604 458901.6 2
77.0387 2143617.2 10
79.0543 8249004.5 42
80.0495 2583510.8 13
81.0335 3726352 19
81.0573 1001682.4 5
82.0652 5676575.5 29
85.0761 1068132.5 5
87.0918 908473.8 4
90.0337 301305 1
91.0417 518254.4 2
94.0652 1381275.5 7
95.0492 7265467 37
96.0444 1491668.6 7
96.0808 1227815.1 6
98.0601 26364884 135
105.0448 4806222.5 24
106.0527 4266563 21
106.0652 403041.8 2
107.0493 4771550 24
109.0285 1635433.5 8
118.0526 296560 1
119.0367 477626.2 2
120.0446 421145.9 2
120.0557 361667.8 1
121.0284 894356.2 4
121.076 555025.9 2
122.0601 266691.8 1
123.0916 497663.8 2
124.0758 2206484.8 11
131.0482 260696.5 1
131.0605 341382 1
132.0681 883409.4 4
133.0397 3466090.2 17
133.0635 538667.5 2
133.076 394177.4 2
134.0475 448044.4 2
134.06 500106.2 2
135.0442 8313037.5 42
135.0554 3889060 19
144.0559 334239.2 1
145.0397 305417.8 1
146.0235 383482.9 1
147.0316 1773605.9 9
147.0555 4608414.5 23
147.0668 1472023.6 7
148.0396 366883.2 1
148.0746 1046603.2 5
149.0711 554845.9 2
149.0823 343752.8 1
150.0551 4780647 24
158.0716 571876.3 2
159.0557 1788711.1 9
159.0665 1053679 5
160.0507 6238089 31
160.0744 1711915 8
161.0349 2575517.2 13
161.0584 281999.6 1
161.0711 5544541 28
161.0819 520798.7 2
162.0425 545765.9 2
162.0539 428929.9 2
162.0663 1040041.6 5
163.0392 304262 1
163.0502 1430087.6 7
172.0746 1063907.9 5
173.0347 940521.6 4
173.0587 519410 2
173.0826 1799505.2 9
174.0662 1154636.2 5
174.0902 16899744 86
175.0505 2928432.2 15
175.0617 2762393 14
175.098 975114.1 4
176.0581 1548765.6 7
176.0695 1935152.5 9
176.0817 603577.3 3
177.066 15414654 78
177.0772 8862671 45
178.0615 2072307.1 10
184.0506 272993.3 1
185.0824 5474136.5 28
186.0665 3930530.8 20
186.0902 6156245 31
187.0506 1944450.1 9
187.098 1291000 6
188.0456 9430245 48
188.0697 1014223.2 5
189.0539 771751.3 3
189.0661 9463155 48
189.0772 7801137 39
190.0614 5206038.5 26
190.0741 315431.7 1
190.0849 518075.6 2
191.0817 6404898.5 32
191.0916 413665.8 2
199.0982 288649.3 1
200.07 883035.1 4
200.106 448292.2 2
201.0772 6074965.5 31
202.0612 462082.3 2
202.0851 5438116 27
203.0928 40711036 208
204.0771 20717258 106
205.0723 45693280 234
206.0563 4122046.5 21
206.0802 6227491.5 31
206.0927 357954.4 1
211.0978 565794.8 2
212.045 333441.4 1
213.0779 408179.9 2
214.0613 3706788.8 18
214.085 451787.8 2
215.0566 340219.3 1
215.0928 2710999.8 13
216.0774 576811 2
216.089 460308.3 2
217.0723 23847856 122
218.0802 8746144 44
219.088 2318336.2 11
221.1036 9395360 48
222.0875 1223987.6 6
227.0567 1083123 5
227.0929 1150399.4 5
229.0723 19508378 99
229.1091 1442617.4 7
230.0802 1558730.4 7
230.0914 283077.8 1
231.0879 194989584 999
232.0958 10644964 54
233.1035 14313663 73
243.088 6499570 33
244.0835 2359082.5 12
244.0947 392813.9 2
244.1196 487424.6 2
245.1035 7119418 36
247.0829 2101896 10
247.1193 11414872 58
252.1248 1346019.4 6
253.1324 1738453.8 8
255.0877 2041719.9 10
256.0835 487902.5 2
257.1036 8343376.5 42
258.099 316517.3 1
259.12 2221127.2 11
267.0879 332186.8 1
272.1148 2436576 12
274.1302 3744193.5 19
282.135 1136955.2 5
285.0986 306124.2 1
308.1141 320551.9 1
310.1301 9142724 46
328.1419 997773.1 5
//
