ACCESSION: MSBNK-LCSB-LU125205
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 75; 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 7928
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7927
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 22362165.40625
MS$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$SPLASH: splash10-000t-3900000000-1f2271a7f9f6ceddfc42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.01
53.9974 C2NO+ 1 53.9974 -0.36
55.0178 C3H3O+ 1 55.0178 0.05
56.0494 C3H6N+ 1 56.0495 -0.76
58.0651 C3H8N+ 1 58.0651 -0.9
65.0386 C5H5+ 1 65.0386 0.61
67.0542 C5H7+ 1 67.0542 -0.72
67.9892 C3O2+ 1 67.9893 -0.49
69.0698 C5H9+ 1 69.0699 -0.73
70.0651 C4H8N+ 1 70.0651 -0.96
71.0729 C4H9N+ 1 71.073 -0.94
71.0856 C5H11+ 1 71.0855 0.74
72.0443 C3H6NO+ 1 72.0444 -0.59
72.0807 C4H10N+ 1 72.0808 -1.13
75.0229 C6H3+ 1 75.0229 -0.01
84.0807 C5H10N+ 1 84.0808 -1.01
86.0964 C5H12N+ 1 86.0964 -0.49
89.0385 C7H5+ 1 89.0386 -1.07
91.0416 C6H5N+ 1 91.0417 -0.97
91.0541 C7H7+ 1 91.0542 -1
94.0652 C6H8N+ 1 94.0651 0.99
95.0489 C6H7O+ 2 95.0491 -2.3
97.0646 C6H9O+ 2 97.0648 -1.64
101.0387 C8H5+ 1 101.0386 1.33
105.0574 C7H7N+ 1 105.0573 0.51
115.0416 C8H5N+ 1 115.0417 -0.43
115.0541 C9H7+ 1 115.0542 -0.72
116.0494 C8H6N+ 1 116.0495 -1.05
127.0417 C9H5N+ 1 127.0417 0.07
128.0494 C9H6N+ 1 128.0495 -0.74
129.0447 C8H5N2+ 1 129.0447 -0.57
129.0572 C9H7N+ 1 129.0573 -0.83
130.0287 C8H4NO+ 1 130.0287 -0.5
130.0525 C8H6N2+ 1 130.0525 -0.19
130.0648 C9H8N+ 1 130.0651 -2.33
133.0521 C8H7NO+ 1 133.0522 -1.23
134.0602 C8H8NO+ 1 134.06 1.42
142.0525 C9H6N2+ 1 142.0525 -0.59
142.065 C10H8N+ 1 142.0651 -1.15
143.0366 C9H5NO+ 1 143.0366 -0.1
143.0603 C9H7N2+ 1 143.0604 -0.67
144.0444 C9H6NO+ 1 144.0444 -0.18
145.0526 C9H7NO+ 1 145.0522 2.47
146.06 C9H8NO+ 1 146.06 -0.45
153.0446 C10H5N2+ 1 153.0447 -0.55
154.0526 C10H6N2+ 1 154.0525 0.17
154.0648 C11H8N+ 1 154.0651 -2.32
155.0603 C10H7N2+ 1 155.0604 -0.6
156.0444 C10H6NO+ 1 156.0444 -0.05
156.0678 C10H8N2+ 2 156.0682 -2.72
156.0804 C11H10N+ 1 156.0808 -2.15
157.076 C10H9N2+ 1 157.076 -0.16
158.0475 C9H6N2O+ 1 158.0475 0.11
158.0594 C10H8NO+ 1 158.06 -4.06
159.0314 C9H5NO2+ 1 159.0315 -0.8
160.0757 C10H10NO+ 1 160.0757 -0.16
161.047 C9H7NO2+ 1 161.0471 -1.03
161.0709 C9H9N2O+ 1 161.0709 -0.21
167.0729 C12H9N+ 1 167.073 -0.36
168.068 C11H8N2+ 2 168.0682 -1.23
169.0395 C10H5N2O+ 1 169.0396 -0.8
169.0761 C11H9N2+ 1 169.076 0.23
170.0599 C11H8NO+ 1 170.06 -0.88
171.0552 C10H7N2O+ 1 171.0553 -0.49
174.055 C10H8NO2+ 1 174.055 0.03
179.0601 C12H7N2+ 2 179.0604 -1.6
180.0444 C12H6NO+ 1 180.0444 0.32
180.0555 C11H6N3+ 3 180.0556 -0.63
180.0809 C13H10N+ 1 180.0808 0.61
181.0396 C11H5N2O+ 1 181.0396 -0.16
182.0713 C11H8N3+ 3 182.0713 0.25
182.0839 C12H10N2+ 1 182.0838 0.48
182.0962 C13H12N+ 2 182.0964 -1.38
183.0552 C11H7N2O+ 1 183.0553 -0.37
184.0753 C12H10NO+ 1 184.0757 -1.86
185.071 C11H9N2O+ 1 185.0709 0.16
186.0545 C11H8NO2+ 1 186.055 -2.25
194.0966 C14H12N+ 2 194.0964 1.14
196.0867 C12H10N3+ 3 196.0869 -0.9
197.0709 C12H9N2O+ 1 197.0709 -0.15
198.0661 C11H8N3O+ 2 198.0662 -0.26
199.0501 C11H7N2O2+ 1 199.0502 -0.59
201.0657 C11H9N2O2+ 1 201.0659 -0.77
204.0805 C15H10N+ 2 204.0808 -1.23
205.0761 C14H9N2+ 2 205.076 0.6
206.0837 C14H10N2+ 2 206.0838 -0.93
206.0955 C15H12N+ 2 206.0964 -4.42
207.055 C13H7N2O+ 1 207.0553 -1.38
207.0912 C14H11N2+ 2 207.0917 -2.23
208.0745 C14H10NO+ 2 208.0757 -5.61
208.0996 C14H12N2+ 2 208.0995 0.67
209.0579 C12H7N3O+ 2 209.0584 -2.1
209.0705 C13H9N2O+ 1 209.0709 -2.18
210.0786 C13H10N2O+ 1 210.0788 -0.77
213.0657 C12H9N2O2+ 1 213.0659 -0.49
220.0995 C15H12N2+ 2 220.0995 0.19
221.1065 C15H13N2+ 2 221.1073 -3.58
222.066 C13H8N3O+ 2 222.0662 -0.74
222.0911 C15H12NO+ 1 222.0913 -1.25
223.0736 C13H9N3O+ 2 223.074 -1.74
223.1227 C15H15N2+ 2 223.123 -1.1
224.0817 C13H10N3O+ 2 224.0818 -0.68
225.1022 C14H13N2O+ 1 225.1022 -0.19
227.0818 C13H11N2O2+ 1 227.0815 1.25
232.0747 C16H10NO+ 2 232.0757 -4.36
233.0707 C15H9N2O+ 1 233.0709 -1.1
234.0787 C15H10N2O+ 1 234.0788 -0.22
236.0815 C14H10N3O+ 2 236.0818 -1.64
241.0846 C13H11N3O2+ 2 241.0846 0.13
249.1022 C16H13N2O+ 1 249.1022 -0.11
251.0686 C14H9N3O2+ 2 251.0689 -1.18
252.0766 C14H10N3O2+ 2 252.0768 -0.6
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
53.0022 197966.9 62
53.9974 31612 9
55.0178 5164 1
56.0494 40908.5 12
58.0651 57368.2 17
65.0386 4934.3 1
67.0542 69715.6 21
67.9892 5187.1 1
69.0698 2095238.2 656
70.0651 75097.3 23
71.0729 188003.5 58
71.0856 18089.6 5
72.0443 11978.3 3
72.0807 5466 1
75.0229 4712 1
84.0807 15226.6 4
86.0964 1633576.6 512
89.0385 9748.8 3
91.0416 37702.4 11
91.0541 8770.9 2
94.0652 5123.4 1
95.0489 5564.6 1
97.0646 20116.6 6
101.0387 10519.2 3
105.0574 6951.3 2
115.0416 30280.5 9
115.0541 15944.6 4
116.0494 49761.2 15
127.0417 13426.6 4
128.0494 146817.4 46
129.0447 32750.2 10
129.0572 19423.5 6
130.0287 10722.4 3
130.0525 122204.2 38
130.0648 30868.2 9
133.0521 8089.9 2
134.0602 4117.6 1
142.0525 10364.2 3
142.065 27586.7 8
143.0366 101468.6 31
143.0603 34340.5 10
144.0444 64666.5 20
145.0526 5115.1 1
146.06 1153361.8 361
153.0446 456676.1 143
154.0526 83293.5 26
154.0648 44340.2 13
155.0603 352324.8 110
156.0444 10756.4 3
156.0678 9405.9 2
156.0804 6493.2 2
157.076 43151 13
158.0475 96858.7 30
158.0594 29729.4 9
159.0314 5912.8 1
160.0757 65571.3 20
161.047 51331 16
161.0709 11169.4 3
167.0729 27910.2 8
168.068 8492.5 2
169.0395 8081 2
169.0761 14944.3 4
170.0599 10792.1 3
171.0552 781722.8 245
174.055 230781.6 72
179.0601 21292 6
180.0444 4323 1
180.0555 10585.7 3
180.0809 49699.1 15
181.0396 3185923.5 999
182.0713 4839.4 1
182.0839 20202.3 6
182.0962 10740.5 3
183.0552 408123.3 127
184.0753 8082 2
185.071 26900.6 8
186.0545 10661.7 3
194.0966 10381.8 3
196.0867 27822.3 8
197.0709 1505399.8 472
198.0661 682173.1 213
199.0501 1418934.8 444
201.0657 4745.4 1
204.0805 7406.6 2
205.0761 8842.1 2
206.0837 25746.1 8
206.0955 7626.9 2
207.055 7736.1 2
207.0912 11709 3
208.0745 5199.2 1
208.0996 5226.4 1
209.0579 8568.9 2
209.0705 6332.3 1
210.0786 57895 18
213.0657 95306.6 29
220.0995 6785.6 2
221.1065 16592.6 5
222.066 29818.1 9
222.0911 13063.5 4
223.0736 12066.8 3
223.1227 6628.1 2
224.0817 323498.1 101
225.1022 58636 18
227.0818 6766.1 2
232.0747 5932.4 1
233.0707 18291.2 5
234.0787 48252.4 15
236.0815 14190.6 4
241.0846 5591.6 1
249.1022 45577.9 14
251.0686 6904.9 2
252.0766 149667.8 46
//
