ACCESSION: MSBNK-LCSB-LU064703
RECORD_TITLE: Quinclorac; 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 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 7876
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7873
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 15.027 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 1373297.9375
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$SPLASH: splash10-00dl-0190000000-8bc7f91ff787d735f206
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9597 CH3Cl2+ 1 84.9606 -10.55
  95.0126 C5H3O2+ 2 95.0128 -1.41
  102.9704 CH5Cl2O+ 1 102.9712 -7.87
  141.9383 C6Cl2+ 1 141.9372 8.03
  153.9383 C7Cl2+ 1 153.9372 7.22
  161.003 C9H4ClN+ 1 161.0027 1.72
  165.938 C8Cl2+ 1 165.9372 5.36
  167.9542 C8H2Cl2+ 1 167.9528 8.51
  168.9617 C8H3Cl2+ 1 168.9606 6.22
  178.9461 C9HCl2+ 1 178.945 6.36
  180.9616 C9H3Cl2+ 1 180.9606 5.56
  181.9694 C9H4Cl2+ 1 181.9685 4.96
  182.9774 C9H5Cl2+ 1 182.9763 5.95
  183.9489 C8H2Cl2O+ 1 183.9477 6.48
  194.9777 C10H5Cl2+ 1 194.9763 7.31
  195.9713 C9H4Cl2N+ 1 195.9715 -0.94
  196.9567 C9H3Cl2O+ 1 196.9555 6.01
  197.9649 C9H4Cl2O+ 1 197.9634 7.78
  213.982 C9H6Cl2NO+ 1 213.9821 -0.31
  223.9665 C10H4Cl2NO+ 1 223.9664 0.17
  241.9771 C10H6Cl2NO2+ 1 241.977 0.24
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  84.9597 14805.7 21
  95.0126 2915.9 4
  102.9704 1756.2 2
  141.9383 3719.5 5
  153.9383 8771.2 12
  161.003 7365.7 10
  165.938 10799.7 15
  167.9542 4126.5 5
  168.9617 15356.1 22
  178.9461 6539.4 9
  180.9616 42818.9 61
  181.9694 3343.6 4
  182.9774 6771.2 9
  183.9489 3844.5 5
  194.9777 9654.4 13
  195.9713 3408 4
  196.9567 7244.6 10
  197.9649 2380.4 3
  213.982 38267.1 55
  223.9665 693633.3 999
  241.9771 370175.3 533
//