ACCESSION: MSBNK-Eawag-EQ335005
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9250000000-d107a0e9675604325bb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
55.0178 C3H3O+ 1 55.0178 -0.38
56.0494 C3H6N+ 1 56.0495 -0.64
57.0447 C2H5N2+ 1 57.0447 -1.13
58.0287 C2H4NO+ 1 58.0287 -0.35
58.0651 C3H8N+ 1 58.0651 -0.27
59.0491 C3H7O+ 1 59.0491 -0.19
67.9892 C3O2+ 1 67.9893 -1.04
69.0335 C4H5O+ 1 69.0335 -0.45
71.0491 C4H7O+ 1 71.0491 -0.72
81.0335 C5H5O+ 1 81.0335 -0.51
82.0652 C5H8N+ 1 82.0651 0.78
86.06 C4H8NO+ 1 86.06 -0.7
99.0441 C5H7O2+ 1 99.0441 0.65
100.0756 C5H10NO+ 1 100.0757 -0.4
112.0757 C6H10NO+ 1 112.0757 0.18
128.0706 C6H10NO2+ 1 128.0706 -0.12
133.0397 C7H5N2O+ 1 133.0396 0.16
135.0552 C7H7N2O+ 1 135.0553 -0.81
146.0711 C8H8N3+ 1 146.0713 -1.26
147.0553 C8H7N2O+ 1 147.0553 -0.06
147.0666 C7H7N4+ 1 147.0665 0.53
149.0709 C8H9N2O+ 1 149.0709 0
156.1019 C8H14NO2+ 1 156.1019 0.1
161.0823 C8H9N4+ 1 161.0822 0.67
162.0662 C8H8N3O+ 1 162.0662 -0.05
162.09 C8H10N4+ 1 162.09 0.32
163.05 C8H7N2O2+ 1 163.0502 -1.01
163.0978 C8H11N4+ 1 163.0978 0.17
173.0823 C9H9N4+ 1 173.0822 0.56
174.0661 C9H8N3O+ 1 174.0662 -0.62
174.0901 C9H10N4+ 1 174.09 0.42
175.0501 C9H7N2O2+ 1 175.0502 -0.59
175.0738 C9H9N3O+ 1 175.074 -1.16
176.058 C9H8N2O2+ 1 176.058 -0.05
176.0695 C8H8N4O+ 1 176.0693 1.63
177.0658 C9H9N2O2+ 1 177.0659 -0.53
179.0815 C9H11N2O2+ 1 179.0815 0.03
186.0901 C10H10N4+ 1 186.09 0.33
187.074 C10H9N3O+ 1 187.074 -0.07
187.0975 C10H11N4+ 1 187.0978 -1.51
188.1053 C10H12N4+ 1 188.1056 -2.06
189.077 C9H9N4O+ 1 189.0771 -0.3
190.061 C9H8N3O2+ 1 190.0611 -0.38
190.0847 C9H10N4O+ 1 190.0849 -1.06
191.0816 C10H11N2O2+ 1 191.0815 0.5
191.0927 C9H11N4O+ 1 191.0927 -0.09
201.0773 C10H9N4O+ 1 201.0771 0.96
201.1133 C11H13N4+ 1 201.1135 -0.91
202.0611 C10H8N3O2+ 1 202.0611 0.04
202.0847 C10H10N4O+ 1 202.0849 -0.85
202.121 C11H14N4+ 1 202.1213 -1.57
203.0692 C10H9N3O2+ 1 203.0689 1.39
203.0927 C10H11N4O+ 1 203.0927 -0.38
204.0768 C10H10N3O2+ 1 204.0768 0.38
205.0722 C9H9N4O2+ 1 205.072 0.77
205.0845 C10H11N3O2+ 1 205.0846 -0.23
206.08 C9H10N4O2+ 1 206.0798 1.08
206.0925 C10H12N3O2+ 1 206.0924 0.57
215.093 C11H11N4O+ 1 215.0927 1.22
216.1004 C11H12N4O+ 1 216.1006 -0.84
217.0721 C10H9N4O2+ 1 217.072 0.59
217.1086 C11H13N4O+ 1 217.1084 0.84
218.0802 C10H10N4O2+ 2 218.0798 1.53
218.0926 C11H12N3O2+ 1 218.0924 0.77
219.0877 C10H11N4O2+ 1 219.0877 0.08
220.0955 C10H12N4O2+ 1 220.0955 0.01
222.0871 C10H12N3O3+ 1 222.0873 -0.98
229.1085 C12H13N4O+ 1 229.1084 0.49
230.1164 C12H14N4O+ 2 230.1162 0.9
231.0876 C11H11N4O2+ 1 231.0877 -0.01
231.1239 C12H15N4O+ 1 231.124 -0.64
232.0955 C11H12N4O2+ 1 232.0955 -0.07
233.1033 C11H13N4O2+ 1 233.1033 -0.22
234.111 C11H14N4O2+ 1 234.1111 -0.63
235.1189 C11H15N4O2+ 1 235.119 -0.05
245.1034 C12H13N4O2+ 1 245.1033 0.28
247.1189 C12H15N4O2+ 1 247.119 -0.21
257.1029 C13H13N4O2+ 1 257.1033 -1.64
258.1353 C13H16N5O+ 2 258.1349 1.25
259.119 C13H15N4O2+ 1 259.119 0.07
260.1267 C13H16N4O2+ 1 260.1268 -0.45
261.1347 C13H17N4O2+ 2 261.1346 0.34
275.1503 C14H19N4O2+ 2 275.1503 0.32
286.1296 C14H16N5O2+ 1 286.1299 -0.84
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
53.0022 1644501.6 4
55.0178 440620.4 1
56.0494 466252.8 1
57.0447 1840443.5 5
58.0287 1222465.1 3
58.0651 4194332.5 12
59.0491 4579356.5 13
67.9892 560402.2 1
69.0335 417244.8 1
71.0491 330490240 999
81.0335 618660 1
82.0652 770861.6 2
86.06 7416673 22
99.0441 586785.9 1
100.0756 4015434 12
112.0757 339328.9 1
128.0706 2235567.8 6
133.0397 862951.6 2
135.0552 553710.2 1
146.0711 349781.2 1
147.0553 3014231.5 9
147.0666 402306 1
149.0709 2874990.5 8
156.1019 12707972 38
161.0823 524829.6 1
162.0662 409641.5 1
162.09 2234436.2 6
163.05 661192.6 1
163.0978 490441.1 1
173.0823 551185.7 1
174.0661 1302279 3
174.0901 2687379.8 8
175.0501 1622175.4 4
175.0738 389385.1 1
176.058 1457102.6 4
176.0695 377105.2 1
177.0658 2689771.5 8
179.0815 829467.2 2
186.0901 482355.3 1
187.074 674410.6 2
187.0975 366075.3 1
188.1053 350306.3 1
189.077 3434420.2 10
190.061 1869080.8 5
190.0847 3867885.5 11
191.0816 8074619 24
191.0927 18311416 55
201.0773 348636.4 1
201.1133 591201.1 1
202.0611 2955904.5 8
202.0847 1342969.6 4
202.121 1034510.8 3
203.0692 645979.5 1
203.0927 5418134 16
204.0768 4122379 12
205.0722 3110009.5 9
205.0845 1441653.9 4
206.08 681901 2
206.0925 1734333.5 5
215.093 389605.7 1
216.1004 685742.4 2
217.0721 1308628.2 3
217.1086 380674.2 1
218.0802 785373 2
218.0926 1496407.2 4
219.0877 105745840 319
220.0955 12470825 37
222.0871 515653.9 1
229.1085 968549.1 2
230.1164 471441 1
231.0876 19960312 60
231.1239 2014620 6
232.0955 3246791.5 9
233.1033 1766610.1 5
234.111 1270267.2 3
235.1189 13491762 40
245.1034 1630373.1 4
247.1189 8356941 25
257.1029 764189.6 2
258.1353 357555.8 1
259.119 14609934 44
260.1267 383317.1 1
261.1347 578071.4 1
275.1503 596110.6 1
286.1296 1834476 5
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