ACCESSION: MSBNK-Eawag-EQ335054
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 434.2043
MS$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$SPLASH: splash10-0udi-0391000000-6d58b29a79c5af262723
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0301 C2H3N2- 1 55.0302 -0.94
65.9985 C3NO- 1 65.9985 0.04
66.0098 C2N3- 1 66.0098 -0.16
69.0346 C4H5O- 1 69.0346 0.89
72.0092 C2H2NO2- 1 72.0091 0.95
77.0145 C4HN2- 1 77.0145 -0.28
84.0455 C4H6NO- 1 84.0455 -0.21
86.0247 C3H4NO2- 1 86.0248 -0.6
92.0143 C5H2NO- 1 92.0142 0.9
94.0298 C5H4NO- 1 94.0298 0.13
96.0455 C5H6NO- 1 96.0455 0.03
114.0561 C5H8NO2- 1 114.0561 0.07
115.0401 C5H7O3- 1 115.0401 -0.07
119.0251 C6H3N2O- 1 119.0251 -0.22
120.0327 C6H4N2O- 1 120.0329 -1.34
121.0409 C6H5N2O- 1 121.0407 1.52
130.017 C7H2N2O- 1 130.0173 -2.24
133.0406 C7H5N2O- 1 133.0407 -1.1
136.004 C6H2NO3- 1 136.004 0.1
144.0203 C7H2N3O- 1 144.0203 -0.18
145.0282 C7H3N3O- 1 145.0282 0.48
146.036 C7H4N3O- 1 146.036 -0.1
147.0201 C7H3N2O2- 1 147.02 0.4
147.0439 C7H5N3O- 1 147.0438 0.34
148.0278 C7H4N2O2- 1 148.0278 0.03
148.0516 C7H6N3O- 1 148.0516 0.1
158.0121 C8H2N2O2- 1 158.0122 -0.54
158.036 C8H4N3O- 1 158.036 0.35
159.0439 C8H5N3O- 1 159.0438 0.69
160.0517 C8H6N3O- 1 160.0516 0.34
161.0356 C8H5N2O2- 1 161.0357 -0.44
161.0594 C8H7N3O- 1 161.0595 -0.56
162.0312 C7H4N3O2- 1 162.0309 1.6
162.0435 C8H6N2O2- 1 162.0435 0.21
163.0514 C8H7N2O2- 1 163.0513 0.61
172.0153 C8H2N3O2- 1 172.0152 0.41
172.0518 C9H6N3O- 1 172.0516 1.19
173.0236 C8H3N3O2- 2 173.0231 3.27
173.0356 C9H5N2O2- 1 173.0357 -0.29
173.0465 C8H5N4O- 1 173.0469 -2.16
174.0308 C8H4N3O2- 1 174.0309 -0.4
174.0547 C8H6N4O- 1 174.0547 -0.05
175.0625 C8H7N4O- 1 175.0625 -0.14
176.0465 C8H6N3O2- 1 176.0466 -0.4
177.0782 C8H9N4O- 1 177.0782 0.03
185.0467 C9H5N4O- 1 185.0469 -1.05
186.0307 C9H4N3O2- 1 186.0309 -1.13
187.0264 C8H3N4O2- 1 187.0261 1.56
187.0387 C9H5N3O2- 1 187.0387 -0.13
187.0624 C9H7N4O- 1 187.0625 -0.67
188.0466 C9H6N3O2- 1 188.0466 0.11
188.0702 C9H8N4O- 1 188.0704 -0.58
189.0544 C9H7N3O2- 1 189.0544 0.13
189.0781 C9H9N4O- 1 189.0782 -0.24
190.0495 C8H6N4O2- 1 190.0496 -0.81
190.0622 C9H8N3O2- 1 190.0622 -0.16
199.0624 C10H7N4O- 1 199.0625 -0.68
200.0463 C10H6N3O2- 1 200.0466 -1.1
200.0705 C10H8N4O- 1 200.0704 0.85
201.0419 C9H5N4O2- 1 201.0418 0.45
201.0785 C10H9N4O- 2 201.0782 1.77
202.0498 C9H6N4O2- 1 202.0496 0.67
202.0861 C10H10N4O- 1 202.086 0.25
203.0575 C9H7N4O2- 1 203.0574 0.3
203.0693 C10H9N3O2- 1 203.07 -3.37
204.0656 C9H8N4O2- 2 204.0653 1.6
204.0773 C10H10N3O2- 1 204.0779 -2.7
205.073 C9H9N4O2- 1 205.0731 -0.58
213.0419 C10H5N4O2- 1 213.0418 0.43
213.0546 C11H7N3O2- 1 213.0544 0.92
214.0858 C11H10N4O- 1 214.086 -0.98
215.0574 C10H7N4O2- 1 215.0574 -0.04
215.0937 C11H11N4O- 1 215.0938 -0.44
216.0653 C10H8N4O2- 1 216.0653 0.17
216.0773 C11H10N3O2- 1 216.0779 -2.68
216.1012 C11H12N4O- 1 216.1017 -1.99
217.0731 C10H9N4O2- 1 217.0731 -0.04
218.0809 C10H10N4O2- 1 218.0809 -0.02
219.0887 C10H11N4O2- 1 219.0887 -0.22
220.06 C9H8N4O3- 1 220.0602 -0.95
221.068 C9H9N4O3- 1 221.068 0.07
228.0654 C11H8N4O2- 1 228.0653 0.55
229.0731 C11H9N4O2- 1 229.0731 0.09
229.1095 C12H13N4O- 1 229.1095 0.2
230.081 C11H10N4O2- 1 230.0809 0.11
231.0887 C11H11N4O2- 1 231.0887 -0.34
232.1203 C11H14N5O- 1 232.1204 -0.19
233.1041 C11H13N4O2- 1 233.1044 -1.11
234.0758 C10H10N4O3- 1 234.0758 -0.21
235.0597 C10H9N3O4- 1 235.0599 -0.7
242.0809 C12H10N4O2- 1 242.0809 -0.14
242.1053 C12H12N5O- 2 242.1047 2.42
243.0886 C12H11N4O2- 1 243.0887 -0.45
244.0965 C12H12N4O2- 1 244.0966 -0.34
245.1043 C12H13N4O2- 1 245.1044 -0.32
257.1042 C13H13N4O2- 1 257.1044 -0.7
258.1121 C13H14N4O2- 1 258.1122 -0.6
259.1072 C12H13N5O2- 1 259.1075 -1.02
259.12 C13H15N4O2- 1 259.12 -0.31
260.1152 C12H14N5O2- 1 260.1153 -0.34
261.0996 C12H13N4O3- 2 261.0993 0.9
272.0791 C12H10N5O3- 2 272.0789 0.72
274.1307 C13H16N5O2- 1 274.1309 -1.09
275.1386 C13H17N5O2- 1 275.1388 -0.67
287.1023 C13H13N5O3- 2 287.1024 -0.2
288.123 C14H16N4O3- 2 288.1228 0.8
300.1098 C14H14N5O3- 1 300.1102 -1.24
302.1256 C14H16N5O3- 1 302.1259 -0.8
303.1461 C17H21NO4- 2 303.1476 -4.87
315.135 C17H19N2O4- 2 315.135 -0.19
329.1261 C16H17N4O4- 1 329.1255 1.71
330.1572 C16H20N5O3- 2 330.1572 0.26
331.1413 C16H19N4O4- 1 331.1412 0.34
343.1284 C16H17N5O4- 1 343.1286 -0.62
344.1717 C17H22N5O3- 1 344.1728 -3.23
358.1522 C17H20N5O4- 1 358.1521 0.34
372.1671 C18H22N5O4- 1 372.1677 -1.61
376.1627 C17H22N5O5- 1 376.1626 0.1
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
55.0301 85905.4 26
65.9985 7607.6 2
66.0098 6513.4 2
69.0346 5662.9 1
72.0092 88358.6 27
77.0145 8589.3 2
84.0455 438537.7 137
86.0247 7772.9 2
92.0143 4894.4 1
94.0298 4810.6 1
96.0455 35518.6 11
114.0561 533342 166
115.0401 38948.4 12
119.0251 302296.5 94
120.0327 6419.5 2
121.0409 10010.7 3
130.017 5277.3 1
133.0406 6573.1 2
136.004 4506.9 1
144.0203 82825.5 25
145.0282 97466.8 30
146.036 12502.9 3
147.0201 275572.1 86
147.0439 36602 11
148.0278 8686 2
148.0516 28320.1 8
158.0121 46735.6 14
158.036 8592 2
159.0439 16992.1 5
160.0517 590305 184
161.0356 7511.8 2
161.0594 13737.5 4
162.0312 60458.2 18
162.0435 217364 68
163.0514 8428.9 2
172.0153 79310.3 24
172.0518 5404.1 1
173.0236 36584.5 11
173.0356 105869.6 33
173.0465 13111.6 4
174.0308 34505.8 10
174.0547 193515.8 60
175.0625 610134.7 190
176.0465 173643.8 54
177.0782 35379.1 11
185.0467 5144.7 1
186.0307 4272.8 1
187.0264 11271.7 3
187.0387 81510.5 25
187.0624 38470.1 12
188.0466 322312.2 100
188.0702 85310.9 26
189.0544 53782.6 16
189.0781 35925 11
190.0495 6485.9 2
190.0622 9380.5 2
199.0624 5307.5 1
200.0463 19064.9 5
200.0705 36374.2 11
201.0419 170072.1 53
201.0785 15415.5 4
202.0498 1141783.5 357
202.0861 506598.4 158
203.0575 3191460 999
203.0693 175876.3 55
204.0656 18011.8 5
204.0773 11919.1 3
205.073 31996.3 10
213.0419 6921.8 2
213.0546 6746 2
214.0858 5366.1 1
215.0574 63626.3 19
215.0937 154201.8 48
216.0653 345649.7 108
216.0773 35760.2 11
216.1012 32382.4 10
217.0731 705863.9 220
218.0809 474487.9 148
219.0887 17260.7 5
220.06 6248.1 1
221.068 50698 15
228.0654 130647.2 40
229.0731 29170.4 9
229.1095 20989.5 6
230.081 1586356.6 496
231.0887 277210.3 86
232.1203 16233.8 5
233.1041 17818.8 5
234.0758 38297.8 11
235.0597 6701 2
242.0809 6383.1 1
242.1053 8085.4 2
243.0886 596020.5 186
244.0965 569013 178
245.1043 514468.8 161
257.1042 29369.2 9
258.1121 21648.9 6
259.1072 40773.6 12
259.12 116331.1 36
260.1152 117795.8 36
261.0996 14395 4
272.0791 4950.2 1
274.1307 5235.2 1
275.1386 13500.2 4
287.1023 110459.7 34
288.123 4474.4 1
300.1098 5833.1 1
302.1256 45525.5 14
303.1461 23915.6 7
315.135 14430.6 4
329.1261 4405.2 1
330.1572 366737.5 114
331.1413 198818.4 62
343.1284 26766.7 8
344.1717 5361.7 1
358.1522 1329321.9 416
372.1671 9430.5 2
376.1627 26994.8 8
//
