ACCESSION: MSBNK-Eawag-EQ335004
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-00di-9260000000-591f2bacf7d82aeba7e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
57.0446 C2H5N2+ 1 57.0447 -1.31
58.0287 C2H4NO+ 1 58.0287 -0.86
58.0651 C3H8N+ 1 58.0651 -0.44
59.0491 C3H7O+ 1 59.0491 -0.36
69.0335 C4H5O+ 1 69.0335 -0.31
71.0491 C4H7O+ 1 71.0491 -1
81.0334 C5H5O+ 1 81.0335 -1
82.0652 C5H8N+ 1 82.0651 0.54
86.06 C4H8NO+ 1 86.06 -0.93
99.044 C5H7O2+ 1 99.0441 -0.06
100.0756 C5H10NO+ 1 100.0757 -0.7
128.0705 C6H10NO2+ 1 128.0706 -0.82
156.1019 C8H14NO2+ 1 156.1019 -0.1
174.0899 C9H10N4+ 1 174.09 -0.56
179.0815 C9H11N2O2+ 1 179.0815 -0.08
187.0739 C10H9N3O+ 1 187.074 -0.61
189.0768 C9H9N4O+ 1 189.0771 -1.41
190.0847 C9H10N4O+ 1 190.0849 -1.06
191.0815 C10H11N2O2+ 1 191.0815 -0.07
191.0926 C9H11N4O+ 1 191.0927 -0.46
202.061 C10H8N3O2+ 1 202.0611 -0.41
202.0846 C10H10N4O+ 1 202.0849 -1.79
203.0686 C10H9N3O2+ 1 203.0689 -1.76
203.0927 C10H11N4O+ 1 203.0927 -0.18
204.0768 C10H10N3O2+ 1 204.0768 0.43
205.0721 C9H9N4O2+ 1 205.072 0.48
205.084 C10H11N3O2+ 1 205.0846 -2.87
206.0924 C10H12N3O2+ 1 206.0924 -0.21
216.1006 C11H12N4O+ 1 216.1006 -0.01
217.1085 C11H13N4O+ 1 217.1084 0.52
218.0924 C11H12N3O2+ 1 218.0924 0.12
219.0876 C10H11N4O2+ 1 219.0877 -0.05
220.0954 C10H12N4O2+ 1 220.0955 -0.17
222.0874 C10H12N3O3+ 1 222.0873 0.19
229.1083 C12H13N4O+ 1 229.1084 -0.51
230.1163 C12H14N4O+ 1 230.1162 0.21
231.0877 C11H11N4O2+ 1 231.0877 0.25
231.1239 C12H15N4O+ 1 231.124 -0.64
232.0954 C11H12N4O2+ 1 232.0955 -0.38
233.1035 C11H13N4O2+ 2 233.1033 0.85
234.1111 C11H14N4O2+ 1 234.1111 -0.07
235.1189 C11H15N4O2+ 1 235.119 -0.26
245.1033 C12H13N4O2+ 1 245.1033 0.15
246.1109 C12H14N4O2+ 1 246.1111 -0.92
247.1189 C12H15N4O2+ 1 247.119 -0.33
259.1188 C13H15N4O2+ 1 259.119 -0.43
260.1266 C13H16N4O2+ 1 260.1268 -0.68
261.1345 C13H17N4O2+ 1 261.1346 -0.28
273.1343 C14H17N4O2+ 1 273.1346 -1.18
275.1501 C14H19N4O2+ 1 275.1503 -0.59
286.1297 C14H16N5O2+ 1 286.1299 -0.63
287.1375 C14H17N5O2+ 1 287.1377 -0.79
302.1611 C15H20N5O2+ 2 302.1612 -0.07
374.1831 C18H24N5O4+ 1 374.1823 2.08
390.213 C19H28N5O4+ 1 390.2136 -1.57
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
53.0022 885103.1 2
57.0446 428261.4 1
58.0287 586216.1 1
58.0651 5115007 14
59.0491 5286708 14
69.0335 491955.4 1
71.0491 362910592 999
81.0334 425332.2 1
82.0652 602741.3 1
86.06 9884365 27
99.044 725780.6 1
100.0756 13456987 37
128.0705 7861372.5 21
156.1019 75652032 208
174.0899 684257.1 1
179.0815 629463.5 1
187.0739 735835 2
189.0768 411664 1
190.0847 1795194.6 4
191.0815 4979939.5 13
191.0926 8163983 22
202.061 614680.7 1
202.0846 1129165.2 3
203.0686 379030.7 1
203.0927 1591765 4
204.0768 1592458.8 4
205.0721 1052670.9 2
205.084 915458.5 2
206.0924 1452791.5 3
216.1006 2228248 6
217.1085 424806.6 1
218.0924 2074511.5 5
219.0876 64020996 176
220.0954 31078272 85
222.0874 408454.2 1
229.1083 833616.9 2
230.1163 649755.2 1
231.0877 5768895 15
231.1239 2224819.2 6
232.0954 3872594.2 10
233.1035 1654319 4
234.1111 4146716 11
235.1189 93815296 258
245.1033 938849.8 2
246.1109 413452.3 1
247.1189 25593680 70
259.1188 14788244 40
260.1266 3247275.2 8
261.1345 1670180.4 4
273.1343 619981.6 1
275.1501 10336329 28
286.1297 1946562 5
287.1375 411555.4 1
302.1611 1816923.5 5
374.1831 968159.5 2
390.213 675091.8 1
//
