ACCESSION: MSBNK-Eawag-EQ329303
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0006-0079100000-06d36a9b7afe6cf0c6e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.018 C3H3O+ 1 55.0178 2.89
70.0652 C4H8N+ 1 70.0651 1.06
79.0543 C6H7+ 1 79.0542 1.43
82.0652 C5H8N+ 1 82.0651 0.91
98.0601 C5H8NO+ 1 98.06 1.02
107.0493 C7H7O+ 1 107.0491 1.11
123.0918 C7H11N2+ 1 123.0917 0.69
124.0758 C7H10NO+ 1 124.0757 0.8
135.0441 C8H7O2+ 1 135.0441 0.55
141.1018 C7H13N2O+ 1 141.1022 -2.9
163.0392 C9H7O3+ 1 163.039 1.1
203.0928 C10H11N4O+ 1 203.0927 0.41
204.077 C10H10N3O2+ 1 204.0768 1.16
205.0718 C9H9N4O2+ 1 205.072 -0.89
206.0813 C11H12NO3+ 1 206.0812 0.54
217.0724 C10H9N4O2+ 2 217.072 1.93
219.0875 C10H11N4O2+ 1 219.0877 -0.56
220.0958 C10H12N4O2+ 2 220.0955 1.38
221.1036 C10H13N4O2+ 2 221.1033 1.12
222.0873 C10H12N3O3+ 1 222.0873 -0.17
231.0877 C11H11N4O2+ 1 231.0877 0.42
232.0958 C11H12N4O2+ 2 232.0955 1.35
233.1036 C11H13N4O2+ 2 233.1033 1.32
234.1118 C11H14N4O2+ 2 234.1111 2.79
245.1035 C12H13N4O2+ 2 245.1033 0.89
246.1115 C12H14N4O2+ 2 246.1111 1.64
247.1193 C12H15N4O2+ 2 247.119 1.37
257.1037 C13H13N4O2+ 2 257.1033 1.63
259.119 C13H15N4O2+ 2 259.119 0.34
271.1189 C14H15N4O2+ 1 271.119 -0.34
273.1347 C14H17N4O2+ 2 273.1346 0.47
274.1299 C13H16N5O2+ 2 274.1299 0.11
275.1146 C13H15N4O3+ 2 275.1139 2.74
275.1375 C13H17N5O2+ 1 275.1377 -0.5
282.1354 C15H16N5O+ 2 282.1349 1.54
288.1459 C14H18N5O2+ 2 288.1455 1.25
290.1614 C14H20N5O2+ 2 290.1612 0.96
300.1457 C15H18N5O2+ 2 300.1455 0.8
301.1299 C15H17N4O3+ 2 301.1295 1.17
302.1619 C15H20N5O2+ 2 302.1612 2.51
310.1302 C18H18N2O3+ 2 310.1312 -3.08
311.1381 C16H17N5O2+ 2 311.1377 1.2
314.1611 C16H20N5O2+ 2 314.1612 -0.2
324.1452 C17H18N5O2+ 1 324.1455 -1.08
326.1615 C17H20N5O2+ 2 326.1612 1.01
328.1408 C16H18N5O3+ 2 328.1404 1.05
329.1486 C16H19N5O3+ 2 329.1482 1.09
344.1721 C17H22N5O3+ 2 344.1717 1.09
408.1674 C23H24N2O5+ 2 408.168 -1.43
434.1831 C23H24N5O4+ 1 434.1823 1.79
436.1619 C22H22N5O5+ 1 436.1615 0.84
437.1692 C22H23N5O5+ 1 437.1694 -0.39
452.1932 C23H26N5O5+ 1 452.1928 0.74
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
55.018 1033531.8 1
70.0652 3861140 7
79.0543 1041904.2 1
82.0652 1936402.9 3
98.0601 45424360 83
107.0493 3838231.8 7
123.0918 989814.6 1
124.0758 12294153 22
135.0441 23322684 43
141.1018 906938.3 1
163.0392 3200505.2 5
203.0928 2528866 4
204.077 1415788 2
205.0718 2223650 4
206.0813 5853881.5 10
217.0724 1027593.6 1
219.0875 1241908.9 2
220.0958 8965384 16
221.1036 43416744 80
222.0873 2061735.5 3
231.0877 13934206 25
232.0958 15681655 28
233.1036 24429186 45
234.1118 644908.2 1
245.1035 8534921 15
246.1115 1571111.6 2
247.1193 257390464 474
257.1037 1149083.4 2
259.119 2748790.8 5
271.1189 1436830.4 2
273.1347 5944952 10
274.1299 4906802 9
275.1146 3645491.5 6
275.1375 1164244.8 2
282.1354 1414998.5 2
288.1459 25223952 46
290.1614 134456352 247
300.1457 5040227.5 9
301.1299 20180682 37
302.1619 2575796.2 4
310.1302 10168142 18
311.1381 4160791.8 7
314.1611 1120694.4 2
324.1452 1916807.8 3
326.1615 41140188 75
328.1408 13137530 24
329.1486 11579663 21
344.1721 541808448 999
408.1674 1460583.1 2
434.1831 935447.1 1
436.1619 10579500 19
437.1692 3974425 7
452.1932 84274808 155
//
