ACCESSION: MSBNK-Eawag-EQ335052
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 434.2043
MS$FOCUSED_ION: PRECURSOR_M/Z 388.199
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$SPLASH: splash10-00dr-0039000000-1058f618ea52b7aa95e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -1.12
72.0092 C2H2NO2- 1 72.0091 0.67
84.0455 C4H6NO- 1 84.0455 -0.44
114.056 C5H8NO2- 1 114.0561 -0.11
162.0435 C8H6N2O2- 1 162.0435 0.09
177.0669 C9H9N2O2- 1 177.067 -0.12
185.1292 C9H17N2O2- 1 185.1296 -1.68
187.0387 C9H5N3O2- 1 187.0387 -0.29
188.0463 C9H6N3O2- 1 188.0466 -1.17
202.0622 C10H8N3O2- 1 202.0622 -0.1
203.0576 C9H7N4O2- 1 203.0574 0.84
203.07 C10H9N3O2- 1 203.07 -0.17
210.1248 C10H16N3O2- 1 210.1248 0.05
216.0648 C10H8N4O2- 1 216.0653 -2.1
216.0778 C11H10N3O2- 1 216.0779 -0.14
217.0731 C10H9N4O2- 1 217.0731 -0.09
218.0809 C10H10N4O2- 1 218.0809 -0.29
230.0801 C11H10N4O2- 1 230.0809 -3.76
231.0886 C11H11N4O2- 1 231.0887 -0.56
232.0961 C11H12N4O2- 1 232.0966 -1.87
233.1044 C11H13N4O2- 1 233.1044 -0.13
235.0595 C10H9N3O4- 1 235.0599 -1.46
243.0887 C12H11N4O2- 1 243.0887 -0.04
244.0969 C12H12N4O2- 2 244.0966 1.25
245.1044 C12H13N4O2- 1 245.1044 -0.2
258.112 C13H14N4O2- 1 258.1122 -0.87
259.1198 C13H15N4O2- 1 259.12 -0.88
273.1356 C14H17N4O2- 1 273.1357 -0.25
274.131 C13H16N5O2- 2 274.1309 0.15
275.1387 C13H17N5O2- 1 275.1388 -0.34
290.1622 C14H20N5O2- 2 290.1622 -0.24
302.1258 C14H16N5O3- 2 302.1259 -0.21
303.1339 C14H17N5O3- 2 303.1337 0.57
317.1496 C15H19N5O3- 2 317.1493 0.7
329.1257 C16H17N4O4- 1 329.1255 0.43
330.1195 C15H16N5O4- 1 330.1208 -3.96
330.1569 C16H20N5O3- 2 330.1572 -0.74
331.1414 C16H19N4O4- 1 331.1412 0.64
342.1572 C17H20N5O3- 2 342.1572 0.11
344.149 C17H20N4O4- 1 344.149 -0.04
345.1442 C16H19N5O4- 1 345.1443 -0.15
358.1522 C17H20N5O4- 1 358.1521 0.34
360.1674 C17H22N5O4- 1 360.1677 -0.99
372.1683 C18H22N5O4- 1 372.1677 1.43
373.1755 C18H23N5O4- 1 373.1756 -0.06
388.1991 C19H26N5O4- 1 388.199 0.11
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
55.0301 69342 12
72.0092 10062.3 1
84.0455 44731 7
114.056 307552.2 53
162.0435 333091.6 58
177.0669 540066.5 94
185.1292 12035 2
187.0387 41406.2 7
188.0463 8257.3 1
202.0622 198852.5 34
203.0576 21537.8 3
203.07 220973.1 38
210.1248 386482 67
216.0648 8928.6 1
216.0778 12705.9 2
217.0731 837937.6 146
218.0809 501269.2 87
230.0801 11463.3 2
231.0886 196687 34
232.0961 10519.5 1
233.1044 1135482.8 198
235.0595 6182.2 1
243.0887 13048.9 2
244.0969 9143.8 1
245.1044 1269866.1 222
258.112 126378 22
259.1198 25337.7 4
273.1356 197724.8 34
274.131 6151.6 1
275.1387 10756.5 1
290.1622 91426.6 15
302.1258 303969.5 53
303.1339 7103.5 1
317.1496 6746.1 1
329.1257 21397 3
330.1195 19840.4 3
330.1569 25845.1 4
331.1414 16922.8 2
342.1572 18653.6 3
344.149 14653.9 2
345.1442 252224.5 44
358.1522 1236560.4 216
360.1674 10039.6 1
372.1683 11603.1 2
373.1755 5708582 999
388.1991 4750153 831
//
