ACCESSION: MSBNK-Eawag-EQ329351
RECORD_TITLE: Doxazosin; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-0udi-0010900000-9601aa919c95799ec009
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
108.0455 C6H6NO- 1 108.0455 0.49
109.0295 C6H5O2- 1 109.0295 0.16
118.03 C7H4NO- 1 118.0298 1.21
134.0248 C7H4NO2- 1 134.0248 0.73
134.0611 C8H8NO- 1 134.0611 -0.2
135.0452 C8H7O2- 1 135.0452 0.35
148.0403 C8H6NO2- 1 148.0404 -0.35
150.056 C8H8NO2- 1 150.0561 -0.21
178.0509 C9H8NO3- 1 178.051 -0.32
187.0385 C9H5N3O2- 1 187.0387 -0.99
192.0671 C10H10NO3- 1 192.0666 2.41
202.0623 C10H8N3O2- 1 202.0622 0.54
204.0658 C9H8N4O2- 2 204.0653 2.38
219.0888 C10H11N4O2- 1 219.0887 0.32
230.0808 C11H10N4O2- 1 230.0809 -0.41
245.1043 C12H13N4O2- 1 245.1044 -0.4
247.1086 C13H15N2O3- 2 247.1088 -0.95
257.1042 C13H13N4O2- 1 257.1044 -0.62
271.1202 C14H15N4O2- 2 271.12 0.63
272.115 C13H14N5O2- 1 272.1153 -0.99
273.1232 C13H15N5O2- 2 273.1231 0.32
288.1466 C14H18N5O2- 2 288.1466 -0.1
340.1418 C17H18N5O3- 2 340.1415 0.73
379.1775 C21H23N4O3- 1 379.1776 -0.06
380.173 C20H22N5O3- 2 380.1728 0.47
420.1311 C21H18N5O5- 1 420.1313 -0.62
422.1831 C22H24N5O4- 1 422.1834 -0.71
435.155 C22H21N5O5- 1 435.1548 0.49
450.1785 C23H24N5O5- 1 450.1783 0.46
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
108.0455 40660.8 6
109.0295 108134.1 16
118.03 25852.7 3
134.0248 7461.7 1
134.0611 12001.9 1
135.0452 22676.4 3
148.0403 14195.5 2
150.056 48020.5 7
178.0509 380282.5 58
187.0385 10635.1 1
192.0671 8556.7 1
202.0623 76695.5 11
204.0658 10420.8 1
219.0888 24741.8 3
230.0808 29785.2 4
245.1043 47028.5 7
247.1086 17465.8 2
257.1042 9196.2 1
271.1202 13162.4 2
272.115 10093.1 1
273.1232 22763.7 3
288.1466 731263 111
340.1418 9727.1 1
379.1775 35802.1 5
380.173 239439.8 36
420.1311 11240.4 1
422.1831 15458.9 2
435.155 113055.5 17
450.1785 6538471 999
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