ACCESSION: MSBNK-Eawag-EQ335002
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-0006-0119000000-90a7799e494035d224e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.049 C4H7O+ 1 71.0491 -1.71
  86.0599 C4H8NO+ 1 86.06 -1.17
  100.0756 C5H10NO+ 1 100.0757 -1
  128.0705 C6H10NO2+ 1 128.0706 -0.51
  156.1019 C8H14NO2+ 1 156.1019 -0.29
  235.1189 C11H15N4O2+ 1 235.119 -0.39
  247.1184 C12H15N4O2+ 1 247.119 -2.27
  275.1501 C14H19N4O2+ 1 275.1503 -0.7
  292.1768 C14H22N5O2+ 2 292.1768 -0.11
  375.1899 C18H25N5O4+ 1 375.1901 -0.47
  390.2134 C19H28N5O4+ 1 390.2136 -0.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.049 12175264 14
  86.0599 892670.5 1
  100.0756 2058512.8 2
  128.0705 3063772.5 3
  156.1019 135361904 161
  235.1189 134347760 160
  247.1184 1380493.1 1
  275.1501 12011895 14
  292.1768 4746932.5 5
  375.1899 1211004 1
  390.2134 836038080 999
//