ACCESSION: MSBNK-EPA-ENTACT_AGILENT001813
RECORD_TITLE: Parinol; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Parinol
CH$NAME: DTXSID4042256
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₃Cl₂NO
CH$EXACT_MASS: 329.0374194644
CH$SMILES: OC(C1C=NC=CC=1)(C1C=CC(Cl)=CC=1)C1C=CC(Cl)=CC=1
CH$IUPAC: InChI=1S/C18H13Cl2NO/c19-16-7-3-13(4-8-16)18(22,15-2-1-11-21-12-15)14-5-9-17(20)10-6-14/h1-12,22H
CH$LINK: CAS 17781-31-6
CH$LINK: INCHIKEY NBNTWDUNCHRWMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:28768

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$FOCUSED_ION: PRECURSOR_M/Z 328.0301430127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-02u0-4590000000-17f41871c37340aaff64
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  34.969401 61.814357 617
  78.034923 34.068055 340
  111.000701 99.999998 999
  112.008526 1.769698 17
  180.045487 11.338912 113
  188.026763 8.211863 82
  213.011266 3.194948 31
  215.01434 40.778777 407
  216.022165 97.660147 975
  216.081873 1.53129 15
  217.019244 1.484756 14
  220.993029 1.023838 10
  247.980119 28.573383 285
  248.987944 11.082167 110
  326.014493 1.387435 13
  328.030143 1.933121 19
//