ACCESSION: MSBNK-Eawag-EQ335053
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 434.2043
MS$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$SPLASH: splash10-0aos-0195000000-97624e7dcce906c3a1ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.94
72.0092 C2H2NO2- 1 72.0091 1.08
84.0455 C4H6NO- 1 84.0455 -0.44
86.0248 C3H4NO2- 1 86.0248 0.67
96.0455 C5H6NO- 1 96.0455 0.03
114.056 C5H8NO2- 1 114.0561 -0.02
115.0401 C5H7O3- 1 115.0401 -0.07
119.025 C6H3N2O- 1 119.0251 -0.89
136.004 C6H2NO3- 1 136.004 -0.12
144.02 C7H2N3O- 1 144.0203 -2.54
147.02 C7H3N2O2- 1 147.02 0.2
158.0117 C8H2N2O2- 1 158.0122 -2.89
160.0517 C8H6N3O- 1 160.0516 0.34
162.0313 C7H4N3O2- 1 162.0309 2.53
162.0435 C8H6N2O2- 1 162.0435 0.39
172.0153 C8H2N3O2- 1 172.0152 0.06
173.023 C8H3N3O2- 1 173.0231 -0.49
173.0356 C9H5N2O2- 1 173.0357 -0.18
174.0307 C8H4N3O2- 1 174.0309 -1.38
174.055 C8H6N4O- 1 174.0547 1.96
175.0623 C8H7N4O- 1 175.0625 -1.17
176.0465 C8H6N3O2- 1 176.0466 -0.11
177.0669 C9H9N2O2- 1 177.067 -0.51
177.0789 C8H9N4O- 2 177.0782 3.93
185.1298 C9H17N2O2- 1 185.1296 1.56
187.0387 C9H5N3O2- 1 187.0387 -0.13
188.0465 C9H6N3O2- 1 188.0466 -0.05
189.0542 C9H7N3O2- 1 189.0544 -0.66
189.0781 C9H9N4O- 1 189.0782 -0.45
190.0625 C9H8N3O2- 1 190.0622 1.42
200.0464 C10H6N3O2- 1 200.0466 -0.5
201.0417 C9H5N4O2- 1 201.0418 -0.29
202.0497 C9H6N4O2- 1 202.0496 0.52
202.0621 C10H8N3O2- 1 202.0622 -0.3
202.086 C10H10N4O- 1 202.086 -0.05
203.0576 C9H7N4O2- 1 203.0574 0.84
203.07 C10H9N3O2- 1 203.07 -0.03
204.0654 C9H8N4O2- 1 204.0653 0.86
204.0778 C10H10N3O2- 1 204.0779 -0.05
205.0491 C9H7N3O3- 1 205.0493 -0.83
205.073 C9H9N4O2- 1 205.0731 -0.48
210.1249 C10H16N3O2- 1 210.1248 0.28
215.0576 C10H7N4O2- 1 215.0574 0.89
215.07 C11H9N3O2- 1 215.07 -0.07
215.0935 C11H11N4O- 1 215.0938 -1.51
216.0653 C10H8N4O2- 1 216.0653 0.07
216.0777 C11H10N3O2- 1 216.0779 -0.6
217.0731 C10H9N4O2- 1 217.0731 0.23
218.081 C10H10N4O2- 1 218.0809 0.16
219.0886 C10H11N4O2- 1 219.0887 -0.86
221.0679 C9H9N4O3- 1 221.068 -0.47
228.0653 C11H8N4O2- 1 228.0653 0.07
229.0728 C11H9N4O2- 1 229.0731 -1.48
229.1096 C12H13N4O- 1 229.1095 0.37
230.0809 C11H10N4O2- 1 230.0809 -0.1
231.0887 C11H11N4O2- 1 231.0887 -0.08
232.0965 C11H12N4O2- 1 232.0966 -0.41
233.1044 C11H13N4O2- 1 233.1044 -0.13
235.0598 C10H9N3O4- 1 235.0599 -0.32
242.1049 C12H12N5O- 2 242.1047 0.56
243.0886 C12H11N4O2- 1 243.0887 -0.45
244.0963 C12H12N4O2- 1 244.0966 -1.16
245.1044 C12H13N4O2- 1 245.1044 -0.08
257.1048 C13H13N4O2- 2 257.1044 1.44
258.1121 C13H14N4O2- 1 258.1122 -0.6
259.1198 C13H15N4O2- 1 259.12 -0.77
260.1152 C12H14N5O2- 1 260.1153 -0.57
273.1356 C14H17N4O2- 1 273.1357 -0.51
274.1311 C13H16N5O2- 2 274.1309 0.48
275.1388 C13H17N5O2- 2 275.1388 0.21
287.1023 C13H13N5O3- 2 287.1024 -0.2
290.1621 C14H20N5O2- 2 290.1622 -0.34
302.1259 C14H16N5O3- 2 302.1259 0.02
303.1335 C14H17N5O3- 2 303.1337 -0.52
329.1252 C16H17N4O4- 1 329.1255 -0.97
330.1215 C15H16N5O4- 1 330.1208 2.07
330.1573 C16H20N5O3- 2 330.1572 0.35
331.1413 C16H19N4O4- 1 331.1412 0.25
342.1564 C17H20N5O3- 1 342.1572 -2.11
343.1279 C16H17N5O4- 1 343.1286 -2.14
344.173 C17H22N5O3- 2 344.1728 0.4
345.144 C16H19N5O4- 1 345.1443 -0.67
358.1522 C17H20N5O4- 1 358.1521 0.34
372.1675 C18H22N5O4- 1 372.1677 -0.69
373.1755 C18H23N5O4- 1 373.1756 -0.14
376.1626 C17H22N5O5- 1 376.1626 -0.14
388.1991 C19H26N5O4- 1 388.199 0.26
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
55.0301 75153.7 16
72.0092 40345.3 9
84.0455 214290.1 48
86.0248 5568.8 1
96.0455 18409.3 4
114.056 416208.8 93
115.0401 15894.5 3
119.025 16600.7 3
136.004 9321 2
144.02 5635.7 1
147.02 59966.2 13
158.0117 6683.1 1
160.0517 30102.7 6
162.0313 102801.5 23
162.0435 520542.8 117
172.0153 15524.5 3
173.023 5597.1 1
173.0356 46753.1 10
174.0307 13588.1 3
174.055 6228.6 1
175.0623 32420.1 7
176.0465 34026.5 7
177.0669 70780.7 15
177.0789 4561.1 1
185.1298 14809.3 3
187.0387 140603.3 31
188.0465 129356.3 29
189.0542 27780.8 6
189.0781 6970.2 1
190.0625 4563 1
200.0464 4989.5 1
201.0417 7770.1 1
202.0497 241641.9 54
202.0621 47417.6 10
202.086 21461.2 4
203.0576 988720.5 223
203.07 636644.9 143
204.0654 4819.3 1
204.0778 28090.2 6
205.0491 7331.5 1
205.073 20132.1 4
210.1249 24671.4 5
215.0576 7581 1
215.07 14144.3 3
215.0935 19884.6 4
216.0653 90571.9 20
216.0777 49086.4 11
217.0731 1705776.1 384
218.081 1456654.9 328
219.0886 18493.1 4
221.0679 8036.4 1
228.0653 24749.3 5
229.0728 6304.5 1
229.1096 4469.4 1
230.0809 730250.1 164
231.0887 672524.1 151
232.0965 5662.5 1
233.1044 289573.1 65
235.0598 26622.8 6
242.1049 7000.8 1
243.0886 355186.3 80
244.0963 153583.6 34
245.1044 2709845 611
257.1048 14941.7 3
258.1121 189594.6 42
259.1198 341557.2 77
260.1152 37792.5 8
273.1356 33304.9 7
274.1311 18022.1 4
275.1388 52466.8 11
287.1023 90796.7 20
290.1621 27323.6 6
302.1259 541424.1 122
303.1335 5704.3 1
329.1252 14804.3 3
330.1215 56914.2 12
330.1573 255693.3 57
331.1413 440027.7 99
342.1564 10923.7 2
343.1279 15303.4 3
344.173 5670.6 1
345.144 80100.9 18
358.1522 4428216.5 999
372.1675 30203.1 6
373.1755 513935.2 115
376.1626 122775.8 27
388.1991 38553.4 8
//
