ACCESSION: MSBNK-LCSB-LU125202
RECORD_TITLE: Imazaquin; LC-ESI-QFT; MS2; CE: 30; 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 7947
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7945
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 22953029.25
MS$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$SPLASH: splash10-03di-0089000000-2ad3dd91e7bd4f1a65d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.04
69.0698 C5H9+ 1 69.0699 -0.51
71.0854 C5H11+ 1 71.0855 -1.4
86.0964 C5H12N+ 1 86.0964 -0.4
97.0648 C6H9O+ 2 97.0648 0.17
114.0914 C6H12NO+ 1 114.0913 0.7
155.0603 C10H7N2+ 1 155.0604 -0.5
181.0399 C11H5N2O+ 1 181.0396 1.36
197.0707 C12H9N2O+ 1 197.0709 -1.16
198.0662 C11H8N3O+ 2 198.0662 0.04
199.0502 C11H7N2O2+ 1 199.0502 -0.21
216.0761 C11H10N3O2+ 2 216.0768 -2.93
223.1229 C15H15N2+ 2 223.123 -0.15
224.0814 C13H10N3O+ 2 224.0818 -2.18
225.1018 C14H13N2O+ 1 225.1022 -1.88
226.0973 C13H12N3O+ 2 226.0975 -0.96
227.0818 C13H11N2O2+ 1 227.0815 1.11
240.1499 C15H18N3+ 1 240.1495 1.69
241.0848 C13H11N3O2+ 2 241.0846 0.89
249.102 C16H13N2O+ 1 249.1022 -0.97
252.0766 C14H10N3O2+ 2 252.0768 -0.42
266.1288 C16H16N3O+ 1 266.1288 0.18
267.1128 C16H15N2O2+ 1 267.1128 -0.18
269.0796 C14H11N3O3+ 1 269.0795 0.35
270.0872 C14H12N3O3+ 1 270.0873 -0.47
284.1393 C16H18N3O2+ 1 284.1394 -0.26
294.1237 C17H16N3O2+ 1 294.1237 -0.03
312.1341 C17H18N3O3+ 1 312.1343 -0.47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
58.0651 44263.8 4
69.0698 136385.2 13
71.0854 13844.2 1
86.0964 753857.8 74
97.0648 86625.5 8
114.0914 56348.6 5
155.0603 20670.4 2
181.0399 17084.2 1
197.0707 67172.6 6
198.0662 241760.1 24
199.0502 355343.1 35
216.0761 20124.8 2
223.1229 199305.8 19
224.0814 24615.1 2
225.1018 55955.2 5
226.0973 45872.4 4
227.0818 12083.8 1
240.1499 27223.4 2
241.0848 11146.4 1
249.102 66617.5 6
252.0766 581237.8 57
266.1288 1494294.5 148
267.1128 2639445 262
269.0796 82108.3 8
270.0872 1967286.5 195
284.1393 1211582.2 120
294.1237 681115.8 67
312.1341 10051948 999
//
