ACCESSION: MSBNK-Eawag-EQ371105
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-000t-2900000000-4c0ebc8e40025dc4e889
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.48
53.0022 C3HO+ 1 53.0022 0.36
53.9975 C2NO+ 1 53.9974 0.55
56.0495 C3H6N+ 1 56.0495 -0.28
58.0652 C3H8N+ 1 58.0651 0.42
67.0542 C5H7+ 1 67.0542 0.05
67.9893 C3O2+ 1 67.9893 -0.01
69.0699 C5H9+ 1 69.0699 -0.1
70.0651 C4H8N+ 1 70.0651 -0.51
71.0729 C4H9N+ 1 71.073 -0.29
71.0855 C5H11+ 1 71.0855 -0.8
72.0443 C3H6NO+ 1 72.0444 -0.84
75.0226 C6H3+ 1 75.0229 -4.22
84.0809 C5H10N+ 1 84.0808 1.12
86.0964 C5H12N+ 1 86.0964 -0.18
91.0417 C6H5N+ 1 91.0417 0.54
94.0653 C6H8N+ 1 94.0651 1.43
97.0648 C6H9O+ 1 97.0648 0.09
105.0574 C7H7N+ 1 105.0573 0.95
115.0417 C8H5N+ 1 115.0417 0.34
115.0542 C9H7+ 1 115.0542 -0.67
116.0494 C8H6N+ 1 116.0495 -0.57
119.0493 C8H7O+ 1 119.0491 1.59
127.0415 C9H5N+ 1 127.0417 -0.95
128.0495 C9H6N+ 1 128.0495 0.11
129.0447 C8H5N2+ 1 129.0447 -0.19
129.0572 C9H7N+ 1 129.0573 -0.62
130.0526 C8H6N2+ 1 130.0525 0.31
130.0653 C9H8N+ 1 130.0651 1.11
142.0526 C9H6N2+ 1 142.0525 0.28
142.0653 C10H8N+ 1 142.0651 0.95
143.0367 C9H5NO+ 1 143.0366 0.59
143.0604 C9H7N2+ 1 143.0604 0.46
144.0445 C9H6NO+ 1 144.0444 0.55
146.0601 C9H8NO+ 1 146.06 0.27
153.0448 C10H5N2+ 1 153.0447 0.3
154.0526 C10H6N2+ 1 154.0525 0.13
154.0652 C11H8N+ 1 154.0651 0.61
155.0604 C10H7N2+ 1 155.0604 0.16
156.0442 C10H6NO+ 1 156.0444 -1.16
156.068 C10H8N2+ 1 156.0682 -0.96
156.0809 C11H10N+ 1 156.0808 0.92
157.076 C10H9N2+ 1 157.076 -0.16
158.0476 C9H6N2O+ 1 158.0475 0.92
158.0601 C10H8NO+ 1 158.06 0.69
160.0757 C10H10NO+ 1 160.0757 0.19
161.0472 C9H7NO2+ 1 161.0471 0.37
161.0708 C9H9N2O+ 1 161.0709 -0.8
162.0551 C9H8NO2+ 1 162.055 1.08
167.0732 C12H9N+ 1 167.073 1.49
168.0688 C11H8N2+ 1 168.0682 3.45
169.0762 C11H9N2+ 1 169.076 1.21
171.0553 C10H7N2O+ 1 171.0553 0.24
174.055 C10H8NO2+ 1 174.055 0.49
179.0604 C12H7N2+ 1 179.0604 0.2
180.0554 C11H6N3+ 1 180.0556 -1.13
180.0808 C13H10N+ 1 180.0808 -0.03
181.0397 C11H5N2O+ 1 181.0396 0.11
182.0713 C11H8N3+ 1 182.0713 0.14
182.0838 C12H10N2+ 1 182.0838 -0.22
182.0963 C13H12N+ 1 182.0964 -0.64
183.0554 C11H7N2O+ 1 183.0553 0.39
184.0755 C12H10NO+ 1 184.0757 -1.14
185.0708 C11H9N2O+ 1 185.0709 -0.81
186.0552 C11H8NO2+ 1 186.055 1.53
194.0966 C14H12N+ 1 194.0964 0.74
195.0788 C12H9N3+ 1 195.0791 -1.53
196.087 C12H10N3+ 1 196.0869 0.24
197.071 C12H9N2O+ 1 197.0709 0.51
198.0663 C11H8N3O+ 1 198.0662 0.41
199.0503 C11H7N2O2+ 1 199.0502 0.28
204.0805 C15H10N+ 1 204.0808 -1.11
206.0838 C14H10N2+ 1 206.0838 -0.29
207.0551 C13H7N2O+ 1 207.0553 -0.77
207.0917 C14H11N2+ 1 207.0917 0.12
208.0756 C14H10NO+ 1 208.0757 -0.53
208.0996 C14H12N2+ 1 208.0995 0.29
209.0584 C12H7N3O+ 1 209.0584 0.18
209.0712 C13H9N2O+ 1 209.0709 1.39
210.0788 C13H10N2O+ 1 210.0788 0.26
213.0659 C12H9N2O2+ 1 213.0659 0.17
220.0999 C15H12N2+ 1 220.0995 1.82
221.1074 C15H13N2+ 1 221.1073 0.52
222.0661 C13H8N3O+ 1 222.0662 -0.35
222.091 C15H12NO+ 1 222.0913 -1.49
223.0739 C13H9N3O+ 1 223.074 -0.28
223.085 C12H9N5+ 2 223.0852 -1.11
223.1228 C15H15N2+ 1 223.123 -0.6
224.0819 C13H10N3O+ 1 224.0818 0.45
225.1023 C14H13N2O+ 1 225.1022 0.18
232.0755 C16H10NO+ 1 232.0757 -0.65
233.0715 C15H9N2O+ 1 233.0709 2.28
234.0788 C15H10N2O+ 1 234.0788 0.15
236.0821 C14H10N3O+ 2 236.0818 1.24
241.0846 C13H11N3O2+ 1 241.0846 0.17
248.0939 C16H12N2O+ 1 248.0944 -2.23
249.1024 C16H13N2O+ 1 249.1022 0.68
251.0684 C14H9N3O2+ 1 251.0689 -2.02
252.0768 C14H10N3O2+ 1 252.0768 0.07
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
51.0228 21519.2 1
53.0022 490883.7 24
53.9975 137228.6 6
56.0495 199336.9 9
58.0652 315291.9 15
67.0542 366163.1 18
67.9893 112451.5 5
69.0699 11165099 553
70.0651 414556.9 20
71.0729 850948.2 42
71.0855 93458.5 4
72.0443 77922.5 3
75.0226 28038.5 1
84.0809 100015.1 4
86.0964 9522359 472
91.0417 30625.3 1
94.0653 25841 1
97.0648 150856.6 7
105.0574 51104.7 2
115.0417 296137.1 14
115.0542 91890.6 4
116.0494 248651.9 12
119.0493 22241.1 1
127.0415 57305.1 2
128.0495 2360860.5 117
129.0447 130508.3 6
129.0572 356280 17
130.0526 377382.3 18
130.0653 159583.1 7
142.0526 28656.1 1
142.0653 280946.8 13
143.0367 412851.2 20
143.0604 220644 10
144.0445 251902.5 12
146.0601 4883649.5 242
153.0448 3754026.5 186
154.0526 1816846.4 90
154.0652 255345.6 12
155.0604 1907114.9 94
156.0442 99385.8 4
156.068 53332.7 2
156.0809 24939.6 1
157.076 243481.5 12
158.0476 222845.2 11
158.0601 214628.9 10
160.0757 284547 14
161.0472 173970.7 8
161.0708 65111.2 3
162.0551 22055.1 1
167.0732 198496.5 9
168.0688 20646.4 1
169.0762 80731.5 4
171.0553 3283095 162
174.055 1520456.5 75
179.0604 106279.7 5
180.0554 70965.1 3
180.0808 301304.2 14
181.0397 20151732 999
182.0713 52633.9 2
182.0838 78531 3
182.0963 56027.9 2
183.0554 2653964.5 131
184.0755 74725.4 3
185.0708 22188.3 1
186.0552 95476.9 4
194.0966 83735.8 4
195.0788 53495.6 2
196.087 145900.6 7
197.071 10404345 515
198.0663 4568533 226
199.0503 10000103 495
204.0805 63635 3
206.0838 170310.7 8
207.0551 62961 3
207.0917 106371.5 5
208.0756 25868.7 1
208.0996 50449 2
209.0584 57827.2 2
209.0712 53947.3 2
210.0788 432678.7 21
213.0659 86817.8 4
220.0999 31128.8 1
221.1074 131669.4 6
222.0661 194737.5 9
222.091 104133.8 5
223.0739 104336.9 5
223.085 34788.5 1
223.1228 28105.8 1
224.0819 2530382.8 125
225.1023 499005.1 24
232.0755 23923.8 1
233.0715 89622.9 4
234.0788 412679.1 20
236.0821 112048.2 5
241.0846 53422.5 2
248.0939 27699.8 1
249.1024 372379.8 18
251.0684 76726.1 3
252.0768 1259879.6 62
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