ACCESSION: MSBNK-LCSB-LU064701
RECORD_TITLE: Quinclorac; LC-ESI-QFT; MS2; CE: 15; 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 7880
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7877
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 2114487.75
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$SPLASH: splash10-00dl-0190000000-9aa13e6b44615e2d2105
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0125 C5H3O2+ 2 95.0128 -2.21
  165.9382 C8Cl2+ 1 165.9372 6.28
  167.9538 C8H2Cl2+ 1 167.9528 5.78
  168.9616 C8H3Cl2+ 1 168.9606 5.95
  178.9458 C9HCl2+ 1 178.945 4.74
  179.9539 C9H2Cl2+ 1 179.9528 6.34
  180.9617 C9H3Cl2+ 1 180.9606 6.07
  181.9695 C9H4Cl2+ 1 181.9685 5.88
  182.9771 C9H5Cl2+ 1 182.9763 4.45
  183.9487 C8H2Cl2O+ 1 183.9477 5.49
  185.9643 C8H4Cl2O+ 1 185.9634 5.14
  194.9778 C10H5Cl2+ 1 194.9763 7.94
  195.9848 C10H6Cl2+ 1 195.9841 3.48
  196.9563 C9H3Cl2O+ 1 196.9555 4
  197.9641 C9H4Cl2O+ 1 197.9634 3.46
  209.9644 C10H4Cl2O+ 1 209.9634 4.8
  223.9665 C10H4Cl2NO+ 1 223.9664 0.03
  227.9751 C10H6Cl2O2+ 1 227.9739 5.32
  241.9771 C10H6Cl2NO2+ 1 241.977 0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  95.0125 2435.2 4
  165.9382 72509.4 126
  167.9538 2646 4
  168.9616 11606.9 20
  178.9458 2268.4 3
  179.9539 13397.5 23
  180.9617 22338.5 38
  181.9695 18762.3 32
  182.9771 3977.1 6
  183.9487 51285.6 89
  185.9643 2830.3 4
  194.9778 4349.7 7
  195.9848 5958.8 10
  196.9563 2995.9 5
  197.9641 10089.7 17
  209.9644 144549.9 251
  223.9665 574443.4 999
  227.9751 34545.7 60
  241.9771 521395.6 906
//