ACCESSION: MSBNK-Eawag-EQ371109
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3711
CH$NAME: Imazaquin
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H17N3O3
CH$EXACT_MASS: 311.12699
CH$SMILES: CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
CH$IUPAC: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
CH$LINK: CAS
81335-37-7
CH$LINK: CHEBI
5869
CH$LINK: KEGG
C05076
CH$LINK: PUBCHEM
CID:54739
CH$LINK: INCHIKEY
CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
49446
CH$LINK: COMPTOX
DTXSID3024152
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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1336
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1343
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$SPLASH: splash10-004i-9300000000-bf037286501e2cdd1b3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.93
55.0179 C3H3O+ 1 55.0178 1.07
56.0495 C3H6N+ 1 56.0495 0.44
58.0651 C3H8N+ 1 58.0651 -0.79
61.0073 C5H+ 1 61.0073 0.22
62.0151 C5H2+ 1 62.0151 0.14
63.0229 C5H3+ 1 63.0229 0.21
65.0022 C4HO+ 1 65.0022 -0.17
65.0386 C5H5+ 1 65.0386 0.51
66.0464 C5H6+ 1 66.0464 -0.63
67.0543 C5H7+ 1 67.0542 0.65
67.9893 C3O2+ 1 67.9893 0.14
69.0698 C5H9+ 1 69.0699 -0.97
70.0651 C4H8N+ 1 70.0651 0.06
71.073 C4H9N+ 1 71.073 -0.01
74.0151 C6H2+ 1 74.0151 0.12
75.0229 C6H3+ 1 75.0229 -0.35
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.55
77.0022 C5HO+ 1 77.0022 -0.4
77.0385 C6H5+ 1 77.0386 -0.47
78.0339 C5H4N+ 1 78.0338 0.95
78.0464 C6H6+ 1 78.0464 0.11
79.0417 C5H5N+ 1 79.0417 0.12
81.0335 C5H5O+ 1 81.0335 0.6
87.0229 C7H3+ 1 87.0229 -0.07
88.0183 C6H2N+ 1 88.0182 1.41
89.0386 C7H5+ 1 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 1.05
90.0464 C7H6+ 1 90.0464 0.32
91.0543 C7H7+ 1 91.0542 0.7
94.0414 C6H6O+ 1 94.0413 0.78
95.0492 C6H7O+ 1 95.0491 0.51
98.0151 C8H2+ 1 98.0151 -0.12
99.0104 C7HN+ 1 99.0104 0.1
99.0229 C8H3+ 1 99.0229 0.14
100.0182 C7H2N+ 1 100.0182 0.05
100.0308 C8H4+ 1 100.0308 0.08
101.0386 C8H5+ 1 101.0386 0.53
102.0339 C7H4N+ 1 102.0338 0.53
102.0464 C8H6+ 1 102.0464 0.28
103.0417 C7H5N+ 1 103.0417 0.09
103.0543 C8H7+ 1 103.0542 0.42
105.0448 C6H5N2+ 1 105.0447 0.62
113.0386 C9H5+ 1 113.0386 0.03
114.0339 C8H4N+ 1 114.0338 0.65
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.12
117.0574 C8H7N+ 1 117.0573 0.76
118.0288 C7H4NO+ 1 118.0287 0.76
118.0412 C8H6O+ 1 118.0413 -0.73
119.0492 C8H7O+ 1 119.0491 0.66
120.0445 C7H6NO+ 1 120.0444 1.16
126.0339 C9H4N+ 1 126.0338 0.51
127.0417 C9H5N+ 1 127.0417 0.47
128.0495 C9H6N+ 1 128.0495 0.27
129.0447 C8H5N2+ 1 129.0447 0.2
130.0401 C7H4N3+ 1 130.04 0.74
139.0543 C11H7+ 1 139.0542 0.82
140.0496 C10H6N+ 1 140.0495 0.67
141.0572 C10H7N+ 1 141.0573 -0.43
144.0445 C9H6NO+ 1 144.0444 0.83
146.0601 C9H8NO+ 1 146.06 0.27
152.062 C12H8+ 1 152.0621 -0.41
153.0449 C10H5N2+ 1 153.0447 0.88
154.0401 C9H4N3+ 1 154.04 0.63
155.0607 C10H7N2+ 1 155.0604 1.9
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
50.0151 1272692.2 75
51.023 1357122.2 80
52.0182 170062.6 10
53.0022 511934.6 30
53.0386 615858.8 36
53.9975 86551.1 5
55.0179 59552 3
56.0495 1090540.2 65
58.0651 61997.9 3
61.0073 53806.9 3
62.0151 154140.8 9
63.0229 838585.8 49
65.0022 104420.6 6
65.0386 190970.4 11
66.0464 115370.9 6
67.0543 56017.3 3
67.9893 66748.1 3
69.0698 52125.7 3
70.0651 1899143 113
71.073 301644.5 17
74.0151 3159465.8 188
75.0229 16757289 999
76.0181 424499.1 25
76.0307 901881.2 53
77.0022 101874.5 6
77.0385 1102276.6 65
78.0339 63324.4 3
78.0464 382955.4 22
79.0417 20260.9 1
81.0335 108571.2 6
87.0229 119170.8 7
88.0183 79235.5 4
89.0386 1971395.2 117
90.0339 60204 3
90.0464 329978.2 19
91.0543 414348.3 24
94.0414 42750.8 2
95.0492 1759658.2 104
98.0151 164948.9 9
99.0104 241352.5 14
99.0229 547112 32
100.0182 1104838 65
100.0308 772913 46
101.026 179087.4063 10
101.0386 1773976.8 105
102.0339 446089.8 26
102.0464 1017450.8 60
103.0417 182625.7 10
103.0543 60577.9 3
105.0448 1057546.8 63
113.0386 61900.2 3
114.0339 64281.4 3
115.0543 228674.9 13
116.0495 249533.8 14
117.0574 26163.7 1
118.0288 69541.7 4
118.0412 22465.6 1
119.0492 1101741.4 65
120.0445 115115.1 6
126.0339 270841.2 16
127.0417 1664052.1 99
128.0495 1048419.4 62
129.0447 3378490.5 201
130.0401 454420.8 27
139.0543 21708.8 1
140.0496 129924.8 7
141.0572 26858.1 1
144.0445 95050.2 5
146.0601 485003.3 28
152.062 22618.4 1
153.0449 237332.4 14
154.0401 341872.1 20
155.0607 58465.1 3
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