ACCESSION: MSBNK-LCSB-LU125203
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 45; 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 7948
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7947
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 18919605
MS$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$SPLASH: splash10-014j-4590000000-ffab0fb9013440710a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.01
53.9974 C2NO+ 1 53.9974 -0.71
56.0494 C3H6N+ 1 56.0495 -0.96
58.0651 C3H8N+ 1 58.0651 -0.57
67.0542 C5H7+ 1 67.0542 -0.04
69.0698 C5H9+ 1 69.0699 -0.84
70.0651 C4H8N+ 1 70.0651 -0.74
71.0729 C4H9N+ 1 71.073 -1.26
71.0855 C5H11+ 1 71.0855 -0.33
72.0806 C4H10N+ 1 72.0808 -1.98
84.0808 C5H10N+ 1 84.0808 0.44
86.0964 C5H12N+ 1 86.0964 -0.57
97.0648 C6H9O+ 2 97.0648 -0.38
114.0913 C6H12NO+ 1 114.0913 0.03
116.0496 C8H6N+ 1 116.0495 1.19
127.0418 C9H5N+ 1 127.0417 1.15
128.0501 C9H6N+ 1 128.0495 4.98
130.0529 C8H6N2+ 1 130.0525 2.39
146.0599 C9H8NO+ 1 146.06 -1.19
153.0452 C10H5N2+ 1 153.0447 2.84
154.0526 C10H6N2+ 1 154.0525 0.47
155.0602 C10H7N2+ 1 155.0604 -1.09
157.0761 C10H9N2+ 1 157.076 0.71
160.0757 C10H10NO+ 1 160.0757 0.03
171.0551 C10H7N2O+ 1 171.0553 -1.03
174.0549 C10H8NO2+ 1 174.055 -0.32
181.0395 C11H5N2O+ 1 181.0396 -0.75
182.0961 C13H12N+ 2 182.0964 -1.96
183.0552 C11H7N2O+ 1 183.0553 -0.46
183.0918 C12H11N2+ 1 183.0917 0.83
184.0391 C11H6NO2+ 1 184.0393 -0.9
186.0548 C11H8NO2+ 1 186.055 -0.94
197.071 C12H9N2O+ 1 197.0709 0.08
198.0662 C11H8N3O+ 2 198.0662 -0.19
199.0501 C11H7N2O2+ 1 199.0502 -0.59
201.0659 C11H9N2O2+ 1 201.0659 0.14
206.0959 C15H12N+ 2 206.0964 -2.57
208.0759 C14H10NO+ 1 208.0757 1.14
211.0498 C12H7N2O2+ 1 211.0502 -1.92
213.0653 C12H9N2O2+ 1 213.0659 -2.64
216.0764 C11H10N3O2+ 2 216.0768 -1.51
221.1062 C15H13N2+ 2 221.1073 -5.03
223.0742 C13H9N3O+ 2 223.074 0.73
223.1229 C15H15N2+ 2 223.123 -0.28
224.0817 C13H10N3O+ 2 224.0818 -0.48
225.1021 C14H13N2O+ 1 225.1022 -0.73
226.0859 C14H12NO2+ 1 226.0863 -1.62
226.0973 C13H12N3O+ 2 226.0975 -1.03
227.0817 C13H11N2O2+ 1 227.0815 0.78
232.0746 C16H10NO+ 2 232.0757 -4.82
234.079 C15H10N2O+ 1 234.0788 0.89
240.1018 C15H14NO2+ 1 240.1019 -0.29
240.1501 C15H18N3+ 1 240.1495 2.2
241.0844 C13H11N3O2+ 2 241.0846 -0.63
242.0922 C13H12N3O2+ 2 242.0924 -0.85
249.1021 C16H13N2O+ 1 249.1022 -0.48
251.0689 C14H9N3O2+ 2 251.0689 0.04
252.0766 C14H10N3O2+ 2 252.0768 -0.73
266.1287 C16H16N3O+ 1 266.1288 -0.51
267.1126 C16H15N2O2+ 1 267.1128 -0.75
269.0793 C14H11N3O3+ 1 269.0795 -0.78
270.0871 C14H12N3O3+ 1 270.0873 -0.93
282.0867 C15H12N3O3+ 1 282.0873 -2.32
284.1392 C16H18N3O2+ 1 284.1394 -0.69
294.1237 C17H16N3O2+ 1 294.1237 -0.03
312.1341 C17H18N3O3+ 1 312.1343 -0.57
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0022 43152.1 14
53.9974 3768.3 1
56.0494 5529.6 1
58.0651 96452.9 31
67.0542 19313.7 6
69.0698 1935951 636
70.0651 28582.7 9
71.0729 20801.8 6
71.0855 59042 19
72.0806 5024.6 1
84.0808 29119.8 9
86.0964 2408792.5 792
97.0648 183010.5 60
114.0913 26353 8
116.0496 4697.4 1
127.0418 3650.1 1
128.0501 18138.5 5
130.0529 6326.7 2
146.0599 6437.9 2
153.0452 6432.6 2
154.0526 9019.5 2
155.0602 168980.1 55
157.0761 7071.4 2
160.0757 23277.8 7
171.0551 11687.1 3
174.0549 14207.1 4
181.0395 232181.8 76
182.0961 12024.2 3
183.0552 47281.4 15
183.0918 31630.3 10
184.0391 13066.9 4
186.0548 10382.1 3
197.071 494848.9 162
198.0662 1676081.1 551
199.0501 3037749.5 999
201.0659 11152 3
206.0959 5887.5 1
208.0759 5607.6 1
211.0498 33055.3 10
213.0653 4517.9 1
216.0764 19198.7 6
221.1062 4360 1
223.0742 34408.1 11
223.1229 253865.6 83
224.0817 809728.2 266
225.1021 347101.2 114
226.0859 17309.2 5
226.0973 73154.1 24
227.0817 35084.1 11
232.0746 4565.6 1
234.079 8963.2 2
240.1018 5633.3 1
240.1501 8326.6 2
241.0844 41641 13
242.0922 7655.1 2
249.1021 496615.3 163
251.0689 102244.2 33
252.0766 2285017.8 751
266.1287 1111509.6 365
267.1126 2291109.2 753
269.0793 114533.3 37
270.0871 866679.4 285
282.0867 6036.5 1
284.1392 208112.2 68
294.1237 89284.8 29
312.1341 501157.2 164
//
