ACCESSION: MSBNK-Eawag-EQ371107
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-004i-2900000000-022e34f00c769d7c5e2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.37
54.0101 C3H2O+ 1 54.01 0.81
55.0179 C3H3O+ 1 55.0178 0.52
56.0495 C3H6N+ 1 56.0495 0.44
58.0652 C3H8N+ 1 58.0651 0.42
63.023 C5H3+ 1 63.0229 0.85
65.0385 C5H5+ 1 65.0386 -0.72
66.0464 C5H6+ 1 66.0464 -0.33
67.0543 C5H7+ 1 67.0542 0.5
67.9893 C3O2+ 1 67.9893 0.43
69.0699 C5H9+ 1 69.0699 0.19
70.0651 C4H8N+ 1 70.0651 -0.08
71.073 C4H9N+ 1 71.073 -0.01
74.015 C6H2+ 1 74.0151 -1.1
75.0229 C6H3+ 1 75.0229 -0.35
76.018 C5H2N+ 1 76.0182 -1.78
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.47
78.0087 C3N3+ 1 78.0087 -0.17
78.0338 C5H4N+ 1 78.0338 -0.71
78.0464 C6H6+ 1 78.0464 0.36
79.0179 C5H3O+ 1 79.0178 0.49
79.0416 C5H5N+ 1 79.0417 -0.89
81.0335 C5H5O+ 1 81.0335 0.48
86.0964 C5H12N+ 1 86.0964 -0.07
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.24
91.0543 C7H7+ 1 91.0542 0.48
95.0492 C6H7O+ 1 95.0491 0.51
99.023 C8H3+ 1 99.0229 0.74
100.0182 C7H2N+ 1 100.0182 0.05
100.0307 C8H4+ 1 100.0308 -0.22
101.0386 C8H5+ 1 101.0386 0.13
102.0338 C7H4N+ 1 102.0338 -0.45
102.0465 C8H6+ 1 102.0464 0.57
103.0416 C7H5N+ 1 103.0417 -0.78
103.0542 C8H7+ 1 103.0542 0.03
104.0256 C7H4O+ 1 104.0257 -0.16
104.0494 C7H6N+ 1 104.0495 -0.63
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.34
115.0417 C8H5N+ 1 115.0417 0.43
115.0543 C9H7+ 1 115.0542 0.29
116.0495 C8H6N+ 1 116.0495 0.3
117.0574 C8H7N+ 1 117.0573 0.68
118.0414 C8H6O+ 1 118.0413 0.71
119.0492 C8H7O+ 1 119.0491 0.66
120.0446 C7H6NO+ 1 120.0444 1.5
125.0385 C10H5+ 1 125.0386 -0.29
126.0339 C9H4N+ 1 126.0338 0.27
127.0417 C9H5N+ 1 127.0417 0.55
128.0495 C9H6N+ 1 128.0495 0.35
129.0447 C8H5N2+ 1 129.0447 0.04
129.0573 C9H7N+ 1 129.0573 -0.08
130.029 C8H4NO+ 1 130.0287 1.69
130.04 C7H4N3+ 1 130.04 0.13
130.0526 C8H6N2+ 1 130.0525 0.46
130.0652 C9H8N+ 1 130.0651 0.65
133.0522 C8H7NO+ 1 133.0522 -0.34
134.0603 C8H8NO+ 1 134.06 1.86
139.0545 C11H7+ 1 139.0542 1.61
140.0496 C10H6N+ 1 140.0495 0.75
141.0453 C9H5N2+ 1 141.0447 4.08
141.0575 C10H7N+ 1 141.0573 1.13
142.0525 C9H6N2+ 1 142.0525 -0.56
142.0652 C10H8N+ 1 142.0651 0.59
143.0368 C9H5NO+ 1 143.0366 1.64
143.0604 C9H7N2+ 1 143.0604 0.32
144.0445 C9H6NO+ 1 144.0444 0.62
145.0522 C9H7NO+ 1 145.0522 0.24
145.0646 C10H9O+ 1 145.0648 -1.46
146.0601 C9H8NO+ 1 146.06 0.48
152.0496 C11H6N+ 1 152.0495 0.82
152.0622 C12H8+ 1 152.0621 0.91
153.0448 C10H5N2+ 1 153.0447 0.49
154.04 C9H4N3+ 1 154.04 0.3
154.0526 C10H6N2+ 1 154.0525 0.2
154.0651 C11H8N+ 1 154.0651 -0.49
155.0604 C10H7N2+ 1 155.0604 0.16
156.0443 C10H6NO+ 1 156.0444 -0.83
158.0475 C9H6N2O+ 1 158.0475 0.42
160.0757 C10H10NO+ 1 160.0757 0.25
161.0472 C9H7NO2+ 1 161.0471 0.25
166.0653 C12H8N+ 1 166.0651 0.81
167.0603 C11H7N2+ 1 167.0604 -0.63
167.0731 C12H9N+ 1 167.073 0.77
168.0684 C11H8N2+ 1 168.0682 1.25
169.0397 C10H5N2O+ 1 169.0396 0.24
169.0647 C12H9O+ 1 169.0648 -0.42
169.0761 C11H9N2+ 1 169.076 0.45
170.0599 C11H8NO+ 1 170.06 -0.65
171.0553 C10H7N2O+ 1 171.0553 0.3
174.055 C10H8NO2+ 1 174.055 0.55
178.0652 C13H8N+ 1 178.0651 0.64
179.0606 C12H7N2+ 1 179.0604 1.2
179.0731 C13H9N+ 1 179.073 1.11
180.0558 C11H6N3+ 1 180.0556 1.09
180.0809 C13H10N+ 1 180.0808 0.8
181.0397 C11H5N2O+ 1 181.0396 0.45
181.051 C10H5N4+ 1 181.0509 0.54
181.0759 C12H9N2+ 1 181.076 -0.58
182.084 C12H10N2+ 1 182.0838 0.61
183.0552 C11H7N2O+ 1 183.0553 -0.54
185.0711 C11H9N2O+ 1 185.0709 0.81
192.0682 C13H8N2+ 1 192.0682 0
197.0711 C12H9N2O+ 1 197.0709 0.97
199.05 C11H7N2O2+ 1 199.0502 -0.87
204.0814 C15H10N+ 1 204.0808 3.16
205.0762 C14H9N2+ 1 205.076 0.95
206.0836 C14H10N2+ 1 206.0838 -1.02
207.0921 C14H11N2+ 1 207.0917 1.91
222.0659 C13H8N3O+ 1 222.0662 -1.52
233.0706 C15H9N2O+ 1 233.0709 -1.5
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
50.0151 190714.6 19
51.0229 256017.4 26
52.0182 26591.7 2
53.0022 734906.6 75
53.0386 291098.8 29
53.9975 149190.7 15
54.0101 49231.2 5
55.0179 67404.4 6
56.0495 1238239.4 127
58.0652 160853.3 16
63.023 63337.2 6
65.0385 69122.2 7
66.0464 12102.5 1
67.0543 204899.6 21
67.9893 148907.5 15
69.0699 2325016.5 239
70.0651 1794889.6 184
71.073 2062595.9 212
74.015 108363.2 11
75.0229 2394152 246
76.018 25512.3 2
76.0307 52338.4 5
77.0385 818700.9 84
78.0087 15748.2 1
78.0338 16939.1 1
78.0464 80006.7 8
79.0179 17195.3 1
79.0416 13793.9 1
81.0335 22873.4 2
86.0964 676488.2 69
89.0386 540438.8 55
90.0464 52827.8 5
91.0543 1257024.2 129
95.0492 949261.4 97
99.023 73655.5 7
100.0182 115727.8 11
100.0307 49164.8 5
101.0386 1953255.5 201
102.0338 206015.1 21
102.0465 371577.3 38
103.0416 144316.5 14
103.0542 202466.1 20
104.0256 18900.7 1
104.0494 14712.7 1
105.0335 64777.7 6
105.0448 547818.9 56
115.0417 49441.4 5
115.0543 689734.4 71
116.0495 1329084.9 136
117.0574 122103 12
118.0414 16022.3 1
119.0492 2313702.8 238
120.0446 67910.6 6
125.0385 28428.4 2
126.0339 580276.4 59
127.0417 3471050 357
128.0495 8761252 902
129.0447 9429254 971
129.0573 1017394.7 104
130.029 60585.9 6
130.04 321733 33
130.0526 66179.4 6
130.0652 421720 43
133.0522 27188.1 2
134.0603 53538.1 5
139.0545 16151.4 1
140.0496 174215.9 17
141.0453 17083.9 1
141.0575 21626.8 2
142.0525 115497.3 11
142.0652 263063.9 27
143.0368 50318.2 5
143.0604 88959.6 9
144.0445 540278.8 55
145.0522 77976.4 8
145.0646 26928.4 2
146.0601 9697012 999
152.0496 95402.6 9
152.0622 68270.6 7
153.0448 9014898 928
154.04 2074138.4 213
154.0526 1020906.2 105
154.0651 327203.8 33
155.0604 1206346.8 124
156.0443 18709.5 1
158.0475 51433.8 5
160.0757 128184.2 13
161.0472 313276.2 32
166.0653 24190.4 2
167.0603 15382.2 1
167.0731 117904 12
168.0684 158586 16
169.0397 84462.7 8
169.0647 15569.8 1
169.0761 125203.7 12
170.0599 93083.3 9
171.0553 1899909.8 195
174.055 24030.6 2
178.0652 121364.5 12
179.0606 135681.9 13
179.0731 57474.7 5
180.0558 18970.4 1
180.0809 127500.5 13
181.0397 749722.8 77
181.051 341760.1 35
181.0759 250931.5 25
182.084 21960.3 2
183.0552 96822.1 9
185.0711 90373.6 9
192.0682 27836.9 2
197.0711 509144.2 52
199.05 27896.5 2
204.0814 17893.8 1
205.0762 177491.8 18
206.0836 18912.1 1
207.0921 15480.6 1
222.0659 26548.7 2
233.0706 26444.8 2
//
