ACCESSION: MSBNK-Eawag-EQ335058
RECORD_TITLE: Alfuzosin; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014i-9400000000-9929aaf0359abea0c166
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.65
55.0302 C2H3N2- 1 55.0302 -0.03
62.0036 C4N- 1 62.0036 -0.53
63.0115 C4HN- 1 63.0114 0.51
64.0067 C3N2- 1 64.0067 0.21
64.0193 C4H2N- 1 64.0193 0.43
65.0146 C3HN2- 1 65.0145 0.59
65.9986 C3NO- 1 65.9985 0.65
66.0098 C2N3- 1 66.0098 0.45
67.0302 C3H3N2- 1 67.0302 0.72
68.0142 C3H2NO- 1 68.0142 0.63
69.0094 C2HN2O- 1 69.0094 -0.09
69.0348 C4H5O- 1 69.0346 2.78
72.0092 C2H2NO2- 1 72.0091 0.81
74.0037 C5N- 1 74.0036 1.32
76.0194 C5H2N- 1 76.0193 1.02
77.0146 C4HN2- 1 77.0145 1.02
77.9986 C4NO- 1 77.9985 0.81
78.0349 C5H4N- 1 78.0349 0.22
79.0303 C4H3N2- 1 79.0302 1.37
81.0458 C4H5N2- 1 81.0458 0.1
84.0455 C4H6NO- 1 84.0455 0.39
88.0068 C5N2- 1 88.0067 0.72
88.0192 C6H2N- 1 88.0193 -0.37
89.0145 C5HN2- 1 89.0145 0.21
89.9985 C5NO- 1 89.9985 -0.08
90.0097 C4N3- 1 90.0098 -0.23
90.0349 C6H4N- 1 90.0349 -0.14
91.0302 C5H3N2- 1 91.0302 -0.13
92.0142 C5H2NO- 1 92.0142 0.25
92.0253 C4H2N3- 1 92.0254 -1.09
93.0094 C4HN2O- 1 93.0094 -0.28
94.0299 C5H4NO- 1 94.0298 0.35
101.0145 C6HN2- 1 101.0145 -0.51
102.0097 C5N3- 1 102.0098 -1.08
102.0224 C6H2N2- 1 102.0223 0.72
103.0063 C6HNO- 1 103.0064 -0.12
103.0302 C6H3N2- 1 103.0302 0.37
104.0017 C5N2O- 1 104.0016 0.47
104.0142 C6H2NO- 1 104.0142 0.31
104.0381 C6H4N2- 1 104.038 1.19
105.0094 C5HN2O- 1 105.0094 0.04
105.022 C6H3NO- 1 105.022 0.07
105.0333 C5H3N3- 1 105.0332 0.42
105.0458 C6H5N2- 1 105.0458 0.17
106.0172 C5H2N2O- 1 106.0173 -0.2
106.0289 C4H2N4- 1 106.0285 4.29
106.041 C5H4N3- 1 106.0411 -0.76
107.0251 C5H3N2O- 1 107.0251 0.22
107.0364 C4H3N4- 1 107.0363 0.84
115.0302 C7H3N2- 1 115.0302 0.33
116.0255 C6H2N3- 1 116.0254 0.51
117.0095 C6HN2O- 1 117.0094 0.72
118.0173 C6H2N2O- 1 118.0173 0.5
118.0299 C7H4NO- 1 118.0298 0.62
118.0412 C6H4N3- 1 118.0411 0.84
119.0251 C6H3N2O- 1 119.0251 0.03
120.0092 C6H2NO2- 1 120.0091 0.48
120.0204 C5H2N3O- 1 120.0203 0.71
120.0329 C6H4N2O- 1 120.0329 0.16
121.0408 C6H5N2O- 1 121.0407 0.44
129.0333 C7H3N3- 1 129.0332 0.11
130.0172 C7H2N2O- 1 130.0173 -0.09
131.0251 C7H3N2O- 1 131.0251 0.18
132.0204 C6H2N3O- 1 132.0203 0.79
132.0329 C7H4N2O- 1 132.0329 -0.16
132.0568 C7H6N3- 1 132.0567 0.52
133.0282 C6H3N3O- 1 133.0282 0
133.0408 C7H5N2O- 1 133.0407 0.33
134.0245 C7H4NO2- 1 134.0248 -1.73
134.0358 C6H4N3O- 1 134.036 -1.31
142.0414 C8H4N3- 1 142.0411 2.67
143.0251 C8H3N2O- 1 143.0251 0.03
143.0364 C7H3N4- 1 143.0363 0.7
144.0204 C7H2N3O- 1 144.0203 0.1
145.0282 C7H3N3O- 1 145.0282 0.14
145.0521 C7H5N4- 1 145.052 0.62
146.036 C7H4N3O- 1 146.036 0.17
147.0201 C7H3N2O2- 1 147.02 0.47
147.0437 C7H5N3O- 1 147.0438 -0.82
147.068 C7H7N4- 1 147.0676 2.72
148.028 C7H4N2O2- 1 148.0278 0.91
148.0518 C7H6N3O- 1 148.0516 1.11
157.0282 C8H3N3O- 1 157.0282 0.13
157.0519 C8H5N4- 1 157.052 -0.7
158.0122 C8H2N2O2- 1 158.0122 -0.1
158.036 C8H4N3O- 1 158.036 -0.1
158.0593 C8H6N4- 1 158.0598 -3.13
159.0203 C8H3N2O2- 1 159.02 1.88
159.0317 C7H3N4O- 1 159.0312 2.93
160.0516 C8H6N3O- 1 160.0516 -0.41
171.0314 C8H3N4O- 1 171.0312 0.79
172.039 C8H4N4O- 1 172.0391 -0.17
172.0515 C9H6N3O- 1 172.0516 -0.85
173.0468 C8H5N4O- 1 173.0469 -0.66
173.0835 C9H9N4- 1 173.0833 1.5
174.0545 C8H6N4O- 1 174.0547 -1.03
175.0622 C8H7N4O- 1 175.0625 -1.8
185.0468 C9H5N4O- 1 185.0469 -0.56
186.0544 C9H6N4O- 1 186.0547 -1.5
199.0621 C10H7N4O- 1 199.0625 -2.28
201.0789 C10H9N4O- 2 201.0782 3.46
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
50.0036 88728.1 165
55.0302 314079 585
62.0036 7632.1 14
63.0115 4323.9 8
64.0067 16637.7 30
64.0193 33240.6 61
65.0146 267469.1 498
65.9986 536204.3 999
66.0098 105844.8 197
67.0302 201485.9 375
68.0142 10083.3 18
69.0094 896.3 1
69.0348 1271.5 2
72.0092 3648.7 6
74.0037 16396.9 30
76.0194 51486.7 95
77.0146 54228.1 101
77.9986 1211.2 2
78.0349 4225.9 7
79.0303 4035.3 7
81.0458 4524.2 8
84.0455 4137.9 7
88.0068 1590.2 2
88.0192 1887.9 3
89.0145 94641.7 176
89.9985 77864.5 145
90.0097 91785.8 171
90.0349 13135.2 24
91.0302 27960.5 52
92.0142 45548.2 84
92.0253 7385.1 13
93.0094 32474.9 60
94.0299 9458.3 17
101.0145 1433.1 2
102.0097 1573.8 2
102.0224 1766.2 3
103.0063 6202.1 11
103.0302 3713.6 6
104.0017 4136.4 7
104.0142 3405.9 6
104.0381 1720.3 3
105.0094 1040.8 1
105.022 5597.5 10
105.0333 3730.2 6
105.0458 18567 34
106.0172 9792.3 18
106.0289 5026.8 9
106.041 1886.2 3
107.0251 5406.4 10
107.0364 1547.9 2
115.0302 10830.9 20
116.0255 31580.8 58
117.0095 30857.5 57
118.0173 1253.5 2
118.0299 12575.6 23
118.0412 19153.6 35
119.0251 185006.2 344
120.0092 1861.3 3
120.0204 5249.9 9
120.0329 21052 39
121.0408 4885.9 9
129.0333 5039.8 9
130.0172 58577.7 109
131.0251 7965.6 14
132.0204 3243.3 6
132.0329 18765 34
132.0568 1403.3 2
133.0282 6280.1 11
133.0408 19788.9 36
134.0245 956.2 1
134.0358 965.2 1
142.0414 1578.1 2
143.0251 7588.6 14
143.0364 10940.7 20
144.0204 279724.3 521
145.0282 39629.9 73
145.0521 10893.7 20
146.036 36571 68
147.0201 6699.3 12
147.0437 2701.1 5
147.068 2764.5 5
148.028 942 1
148.0518 1278.3 2
157.0282 10496.1 19
157.0519 5905.8 11
158.0122 3544.5 6
158.036 9583.1 17
158.0593 982.5 1
159.0203 1783.7 3
159.0317 3289.1 6
160.0516 8114.6 15
171.0314 6981.8 13
172.039 8347.7 15
172.0515 1203.1 2
173.0468 13641.1 25
173.0835 3442 6
174.0545 1753.7 3
175.0622 1131.4 2
185.0468 1899.3 3
186.0544 1336.1 2
199.0621 815.3 1
201.0789 824.1 1
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