ACCESSION: MSBNK-Eawag-EQ335003
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3350
CH$NAME: Alfuzosin
CH$NAME: N-{3-[(4-Amino-6,7-dimethoxy-2-quinazolinyl)(methyl)amino]propyl}tetrahydro-2-furancarboxamide
CH$NAME: N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]oxolane-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H27N5O4
CH$EXACT_MASS: 389.20630
CH$SMILES: CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC
CH$IUPAC: InChI=1S/C19H27N5O4/c1-24(8-5-7-21-18(25)14-6-4-9-28-14)19-22-13-11-16(27-3)15(26-2)10-12(13)17(20)23-19/h10-11,14H,4-9H2,1-3H3,(H,21,25)(H2,20,22,23)
CH$LINK: CAS
81403-80-7
CH$LINK: CHEBI
51141
CH$LINK: PUBCHEM
CID:2092
CH$LINK: INCHIKEY
WNMJYKCGWZFFKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2008
CH$LINK: COMPTOX
DTXSID6048549
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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 5.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 390.2132
MS$FOCUSED_ION: PRECURSOR_M/Z 390.2136
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-0abi-5791000000-648d5529faeac9e35dc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.44
59.0491 C3H7O+ 1 59.0491 -0.19
71.0491 C4H7O+ 1 71.0491 -1
86.06 C4H8NO+ 1 86.06 -0.82
100.0756 C5H10NO+ 1 100.0757 -0.6
112.0756 C6H10NO+ 1 112.0757 -0.45
128.0705 C6H10NO2+ 1 128.0706 -0.59
156.1019 C8H14NO2+ 1 156.1019 -0.29
191.0927 C9H11N4O+ 1 191.0927 0.01
216.1004 C11H12N4O+ 1 216.1006 -0.71
219.0875 C10H11N4O2+ 1 219.0877 -0.6
220.0954 C10H12N4O2+ 1 220.0955 -0.3
231.0882 C11H11N4O2+ 2 231.0877 2.28
231.1239 C12H15N4O+ 1 231.124 -0.77
233.103 C11H13N4O2+ 1 233.1033 -1.42
234.111 C11H14N4O2+ 1 234.1111 -0.5
235.1189 C11H15N4O2+ 1 235.119 -0.39
247.1189 C12H15N4O2+ 1 247.119 -0.41
259.1188 C13H15N4O2+ 1 259.119 -0.55
260.1267 C13H16N4O2+ 1 260.1268 -0.34
261.1346 C13H17N4O2+ 1 261.1346 -0.05
273.1349 C14H17N4O2+ 2 273.1346 1.16
275.1501 C14H19N4O2+ 1 275.1503 -0.48
292.1767 C14H22N5O2+ 1 292.1768 -0.42
302.161 C15H20N5O2+ 1 302.1612 -0.67
374.1826 C18H24N5O4+ 1 374.1823 0.77
375.1903 C18H25N5O4+ 1 375.1901 0.44
390.2136 C19H28N5O4+ 1 390.2136 0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
58.0651 4181440 14
59.0491 2933069.8 10
71.0491 226509696 800
86.06 10278462 36
100.0756 22797822 80
112.0756 378984.2 1
128.0705 17886532 63
156.1019 282839264 999
191.0927 761789.3 2
216.1004 2795423 9
219.0875 8942642 31
220.0954 10836541 38
231.0882 395861.3 1
231.1239 580343.8 2
233.103 367052.1 1
234.111 5077507.5 17
235.1189 265666000 938
247.1189 19866654 70
259.1188 3854754.5 13
260.1267 3796716.2 13
261.1346 2957056.2 10
273.1349 687364.5 2
275.1501 39195060 138
292.1767 5609320 19
302.161 3486319.2 12
374.1826 2591458 9
375.1903 362558.9 1
390.2136 66685104 235
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