ACCESSION: MSBNK-LCSB-LU064702
RECORD_TITLE: Quinclorac; 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 647
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7882
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7879
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Quinclorac
CH$NAME: 3,7-dichloroquinoline-8-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H5Cl2NO2
CH$EXACT_MASS: 240.9697
CH$SMILES: OC(=O)C1=C(Cl)C=CC2=CC(Cl)=CN=C12
CH$IUPAC: InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)
CH$LINK: CAS
84087-01-4
CH$LINK: CHEBI
81974
CH$LINK: KEGG
C18806
CH$LINK: PUBCHEM
CID:91739
CH$LINK: INCHIKEY
FFSSWMQPCJRCRV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82837
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.027 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 241.977
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2628627.9375
MS$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$SPLASH: splash10-00dl-0290000000-7a780ef4e8e0046d8f3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.9595 CH3Cl2+ 1 84.9606 -13.06
141.9378 C6Cl2+ 1 141.9372 4.27
153.9382 C7Cl2+ 1 153.9372 6.53
161.0027 C9H4ClN+ 1 161.0027 0.11
165.9382 C8Cl2+ 1 165.9372 6.09
167.9539 C8H2Cl2+ 1 167.9528 6.78
168.9617 C8H3Cl2+ 1 168.9606 6.4
178.9462 C9HCl2+ 1 178.945 6.7
179.954 C9H2Cl2+ 1 179.9528 6.85
180.9617 C9H3Cl2+ 1 180.9606 5.9
181.9696 C9H4Cl2+ 1 181.9685 6.22
182.9775 C9H5Cl2+ 1 182.9763 6.87
183.9488 C8H2Cl2O+ 1 183.9477 6.07
185.9638 C8H4Cl2O+ 1 185.9634 2.43
194.9773 C10H5Cl2+ 1 194.9763 5.35
195.985 C10H6Cl2+ 1 195.9841 4.57
196.9565 C9H3Cl2O+ 1 196.9555 4.85
197.9644 C9H4Cl2O+ 1 197.9634 5.31
209.9646 C10H4Cl2O+ 1 209.9634 5.67
223.9666 C10H4Cl2NO+ 1 223.9664 0.51
227.9749 C10H6Cl2O2+ 1 227.9739 4.38
241.9772 C10H6Cl2NO2+ 1 241.977 0.62
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
84.9595 2436.9 3
141.9378 2732 4
153.9382 11594.3 17
161.0027 2694 4
165.9382 55591.1 83
167.9539 4438.2 6
168.9617 25551.7 38
178.9462 9349.9 14
179.954 11546.6 17
180.9617 70612.4 106
181.9696 22407.6 33
182.9775 5088.5 7
183.9488 39258.6 58
185.9638 4295.4 6
194.9773 12161.6 18
195.985 5773 8
196.9565 10356.4 15
197.9644 9129 13
209.9646 17909.1 26
223.9666 665281.2 999
227.9749 8077.5 12
241.9772 392518.2 589
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