ACCESSION: MSBNK-LCSB-LU064704
RECORD_TITLE: Quinclorac; LC-ESI-QFT; MS2; CE: 60; 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 7833
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7831
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3140099.125
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$SPLASH: splash10-022c-0290000000-3d836013f1a2f308c65c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9599 CH3Cl2+ 1 84.9606 -8.48
  95.0127 C5H3O2+ 2 95.0128 -0.61
  153.9379 C7Cl2+ 1 153.9372 5.14
  161.0028 C9H4ClN+ 1 161.0027 0.77
  165.9382 C8Cl2+ 1 165.9372 6.37
  168.9619 C8H3Cl2+ 1 168.9606 7.75
  180.9619 C9H3Cl2+ 1 180.9606 7
  182.9773 C9H5Cl2+ 1 182.9763 5.62
  195.9718 C9H4Cl2N+ 1 195.9715 1.47
  213.9823 C9H6Cl2NO+ 1 213.9821 0.98
  223.9667 C10H4Cl2NO+ 1 223.9664 1.05
  241.9773 C10H6Cl2NO2+ 1 241.977 1.06
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  84.9599 16775.8 34
  95.0127 1781.4 3
  153.9379 6918.7 14
  161.0028 152631.8 316
  165.9382 2097.3 4
  168.9619 10879.1 22
  180.9619 9614.5 19
  182.9773 4894.8 10
  195.9718 54125.4 112
  213.9823 262667.9 544
  223.9667 482314.2 999
  241.9773 260289.9 539
//