ACCESSION: MSBNK-Eawag-EQ329302
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0udi-0002900000-3097c8a3403b52610918
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.0601 C5H8NO+ 1 98.06 0.3
135.0441 C8H7O2+ 1 135.0441 0.55
206.0815 C11H12NO3+ 1 206.0812 1.65
221.1033 C10H13N4O2+ 1 221.1033 -0.01
233.1036 C11H13N4O2+ 2 233.1033 1.19
247.1192 C12H15N4O2+ 2 247.119 1.08
288.1456 C14H18N5O2+ 2 288.1455 0.2
290.1614 C14H20N5O2+ 2 290.1612 0.75
301.1294 C15H17N4O3+ 2 301.1295 -0.35
326.1615 C17H20N5O2+ 2 326.1612 1.01
344.172 C17H22N5O3+ 2 344.1717 0.83
434.1821 C23H24N5O4+ 1 434.1823 -0.53
436.1606 C22H22N5O5+ 1 436.1615 -2.17
437.1687 C22H23N5O5+ 1 437.1694 -1.44
452.193 C23H26N5O5+ 1 452.1928 0.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
98.0601 2526782.2 2
135.0441 2700324 2
206.0815 2024294 1
221.1033 3618363.2 3
233.1036 3430161.8 3
247.1192 30737302 28
288.1456 3890102.5 3
290.1614 36877724 34
301.1294 1915671.6 1
326.1615 2948828.2 2
344.172 244833824 230
434.1821 1285908.1 1
436.1606 1370669.1 1
437.1687 4132604.8 3
452.193 1062669952 999
//
