ACCESSION: MSBNK-EPA-ENTACT_AGILENT001075
RECORD_TITLE: Chlorendic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-003s-1090000000-79db244f0281a832f4b9
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  34.969401 64.014563 639
  70.946079 1.337809 13
  176.907107 8.369327 83
  204.902021 21.623624 216
  212.883784 2.150031 21
  232.896936 97.202995 971
  240.878699 6.932795 69
  248.860462 1.523365 15
  248.891851 99.999998 999
  268.873614 23.24647 232
  276.840121 1.765311 17
  276.886765 82.736243 826
  304.850291 6.359458 63
  340.826969 4.342957 43
  348.840121 5.317978 53
//