ACCESSION: MSBNK-LCSB-LU125206
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1252
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7919
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7918
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 311.1270
CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC2=C(C=CC=C2)C=C1C(O)=O
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
81335-46-8
CH$LINK: CHEBI
5869
CH$LINK: KEGG
C05076
CH$LINK: PUBCHEM
CID:54739
CH$LINK: INCHIKEY
CABMTIJINOIHOD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
49446
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.221 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 21624598
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-007k-2900000000-00137bce97630c9f189a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0183 C3H2N+ 1 52.0182 2.27
53.0022 C3HO+ 1 53.0022 0.63
53.9975 C2NO+ 1 53.9974 1.41
55.0179 C3H3O+ 1 55.0178 1.85
56.0495 C3H6N+ 1 56.0495 0.6
58.0652 C3H8N+ 1 58.0651 0.74
65.0386 C5H5+ 1 65.0386 0.72
67.0542 C5H7+ 1 67.0542 0.19
67.9894 C3O2+ 1 67.9893 1.64
69.0699 C5H9+ 1 69.0699 0.26
70.0651 C4H8N+ 1 70.0651 0.02
71.073 C4H9N+ 1 71.073 0.14
72.0444 C3H6NO+ 1 72.0444 0.36
72.0809 C4H10N+ 1 72.0808 1.2
75.0229 C6H3+ 1 75.0229 -0.92
84.0808 C5H10N+ 1 84.0808 0.71
86.0965 C5H12N+ 1 86.0964 0.4
89.0387 C7H5+ 1 89.0386 1.16
91.0417 C6H5N+ 1 91.0417 0.28
91.0543 C7H7+ 1 91.0542 0.34
95.0492 C6H7O+ 2 95.0491 0.51
101.0385 C8H5+ 1 101.0386 -1.01
105.0574 C7H7N+ 1 105.0573 0.51
115.0418 C8H5N+ 1 115.0417 1.49
115.0543 C9H7+ 1 115.0542 0.48
116.0495 C8H6N+ 1 116.0495 0.2
127.0417 C9H5N+ 1 127.0417 0.37
128.0495 C9H6N+ 1 128.0495 0.45
129.0447 C8H5N2+ 1 129.0447 0.14
129.0571 C9H7N+ 1 129.0573 -1.3
130.0289 C8H4NO+ 1 130.0287 1.38
130.0527 C8H6N2+ 1 130.0525 0.86
130.0652 C9H8N+ 1 130.0651 0.25
133.0525 C8H7NO+ 1 133.0522 2.1
134.0604 C8H8NO+ 1 134.06 2.79
142.0528 C9H6N2+ 1 142.0525 2.09
142.0653 C10H8N+ 1 142.0651 1.54
143.0367 C9H5NO+ 1 143.0366 0.97
143.0604 C9H7N2+ 1 143.0604 0.39
144.0445 C9H6NO+ 1 144.0444 1.09
145.0524 C9H7NO+ 1 145.0522 1.31
146.0601 C9H8NO+ 1 146.06 0.49
153.0448 C10H5N2+ 1 153.0447 0.45
154.0526 C10H6N2+ 1 154.0525 0.57
154.0649 C11H8N+ 1 154.0651 -1.43
155.0604 C10H7N2+ 1 155.0604 0.19
156.0445 C10H6NO+ 1 156.0444 0.83
156.0808 C11H10N+ 1 156.0808 0
157.0762 C10H9N2+ 1 157.076 1.3
158.0476 C9H6N2O+ 1 158.0475 0.98
158.0595 C10H8NO+ 1 158.06 -3.58
159.0314 C9H5NO2+ 1 159.0315 -0.8
160.0758 C10H10NO+ 1 160.0757 0.61
161.0473 C9H7NO2+ 1 161.0471 0.77
161.0712 C9H9N2O+ 1 161.0709 1.68
167.073 C12H9N+ 1 167.073 0.46
168.0686 C11H8N2+ 1 168.0682 2.4
169.0398 C10H5N2O+ 1 169.0396 0.92
169.0762 C11H9N2+ 1 169.076 0.87
170.06 C11H8NO+ 1 170.06 0.01
171.0553 C10H7N2O+ 1 171.0553 0.31
174.0551 C10H8NO2+ 1 174.055 0.65
179.0606 C12H7N2+ 1 179.0604 1.21
180.0448 C12H6NO+ 1 180.0444 2.01
180.0557 C11H6N3+ 2 180.0556 0.56
180.0809 C13H10N+ 1 180.0808 0.44
181.0398 C11H5N2O+ 1 181.0396 1.02
182.0712 C11H8N3+ 3 182.0713 -0.17
182.0837 C12H10N2+ 2 182.0838 -0.69
183.0553 C11H7N2O+ 1 183.0553 0.29
184.0761 C12H10NO+ 1 184.0757 2.12
185.0711 C11H9N2O+ 1 185.0709 0.74
186.055 C11H8NO2+ 1 186.055 0.29
194.0971 C14H12N+ 1 194.0964 3.5
196.0869 C12H10N3+ 3 196.0869 -0.28
197.0711 C12H9N2O+ 1 197.0709 0.62
198.0663 C11H8N3O+ 2 198.0662 0.43
199.0503 C11H7N2O2+ 1 199.0502 0.56
204.081 C15H10N+ 2 204.0808 1.23
205.0766 C14H9N2+ 1 205.076 2.68
206.0841 C14H10N2+ 2 206.0838 1.14
207.0573 C13H7N2O+ 1 207.0553 9.53
207.0918 C14H11N2+ 2 207.0917 0.43
209.0585 C12H7N3O+ 2 209.0584 0.46
209.0707 C13H9N2O+ 1 209.0709 -1.24
210.0791 C13H10N2O+ 1 210.0788 1.63
213.0661 C12H9N2O2+ 1 213.0659 1.09
220.0993 C15H12N2+ 2 220.0995 -0.78
221.1082 C15H13N2+ 1 221.1073 4.15
222.0662 C13H8N3O+ 2 222.0662 0.22
224.0817 C13H10N3O+ 2 224.0818 -0.41
225.1027 C14H13N2O+ 1 225.1022 1.91
233.0708 C15H9N2O+ 1 233.0709 -0.44
234.0794 C15H10N2O+ 1 234.0788 2.52
249.1032 C16H13N2O+ 1 249.1022 3.87
252.0766 C14H10N3O2+ 2 252.0768 -0.42
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
52.0183 4173.7 1
53.0022 254441.6 114
53.9975 35578 16
55.0179 10892 4
56.0495 95677.5 43
58.0652 48430.5 21
65.0386 8316 3
67.0542 70690.5 31
67.9894 11895.4 5
69.0699 1411980.5 635
70.0651 136364.3 61
71.073 328196.3 147
72.0444 5961.4 2
72.0809 3305.9 1
75.0229 25605.9 11
84.0808 4358.4 1
86.0965 819836.7 368
89.0387 15121.6 6
91.0417 29457 13
91.0543 53950.5 24
95.0492 16930.1 7
101.0385 32780.2 14
105.0574 9467.1 4
115.0418 22380.4 10
115.0543 42453 19
116.0495 122198.1 54
127.0417 102601 46
128.0495 510627.6 229
129.0447 221078.5 99
129.0571 47870.8 21
130.0289 21741.1 9
130.0527 100732.4 45
130.0652 73162 32
133.0525 8347.2 3
134.0604 5110.6 2
142.0528 20482 9
142.0653 47553.9 21
143.0367 89822.8 40
143.0604 36995.7 16
144.0445 86391.8 38
145.0524 13758.8 6
146.0601 2220021.8 999
153.0448 1380460.2 621
154.0526 165192.2 74
154.0649 95706.5 43
155.0604 425372.5 191
156.0445 12219 5
156.0808 10382 4
157.0762 29790.3 13
158.0476 87633.4 39
158.0595 23448 10
159.0314 4137.7 1
160.0758 82704.3 37
161.0473 77181.2 34
161.0712 6527.1 2
167.073 31061 13
168.0686 19700.6 8
169.0398 22580.3 10
169.0762 37867.7 17
170.06 9692.8 4
171.0553 1339246.6 602
174.0551 128164.2 57
179.0606 38417 17
180.0448 3681.7 1
180.0557 11115 5
180.0809 46738.6 21
181.0398 1898403.9 854
182.0712 5092.2 2
182.0837 20122.3 9
183.0553 223717.8 100
184.0761 5118.2 2
185.0711 89598.5 40
186.055 4220.3 1
194.0971 6085.5 2
196.0869 23412.8 10
197.0711 810320.4 364
198.0663 134823.5 60
199.0503 327006.2 147
204.081 10157.1 4
205.0766 21852.8 9
206.0841 27897 12
207.0573 3720.8 1
207.0918 14027.5 6
209.0585 5680.7 2
209.0707 4504 2
210.0791 32690.8 14
213.0661 49851.9 22
220.0993 4384.6 1
221.1082 6613.3 2
222.0662 24719.4 11
224.0817 38117.3 17
225.1027 5437.4 2
233.0708 22676.6 10
234.0794 14905 6
249.1032 5632.7 2
252.0766 10017.5 4
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