ACCESSION: MSBNK-EPA-ENTACT_AGILENT001077
RECORD_TITLE: Chlorendic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Chlorendic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₄Cl₆O₄
CH$EXACT_MASS: 385.8240748768
CH$SMILES: OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
CH$IUPAC: InChI=1S/C9H4Cl6O4/c10-3-4(11)8(13)2(6(18)19)1(5(16)17)7(3,12)9(8,14)15/h1-2H,(H,16,17)(H,18,19)
CH$LINK: CAS 115-28-6
CH$LINK: INCHIKEY DJKGDNKYTKCJKD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8266

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 10

MS$FOCUSED_ION: PRECURSOR_M/Z 384.8167984251
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004j-1096000000-b4f63fd0faf7d0f3e8c6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  34.969401 21.259201 212
  70.946079 1.076524 10
  232.896936 9.793101 97
  240.878699 2.849142 28
  248.891851 25.81053 257
  268.873614 29.365151 293
  276.886765 100.000004 999
  304.850291 14.31015 142
  312.863443 7.496761 74
  340.826969 20.574588 205
  348.840121 67.276919 672
  384.816798 10.556245 105
//