ACCESSION: MSBNK-EPA-ENTACT_AGILENT002446
RECORD_TITLE: 4-Chlorophthalic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Chlorophthalic acid
CH$NAME: DTXSID0044442
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₅ClO₄
CH$EXACT_MASS: 199.9876363587
CH$SMILES: OC(=O)C1=CC=C(Cl)C=C1C(O)=O
CH$IUPAC: InChI=1S/C8H5ClO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)
CH$LINK: CAS 89-20-3
CH$LINK: INCHIKEY DVIPPHSQIBKWSA-UHFFFAOYSA-N

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 198.980359907
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9000000000-2e56ecfa0f70c36e4f10
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  34.969401 100.000001 999
  78.959231 2.365624 23
  111.000701 9.895159 98
//