ACCESSION: MSBNK-EPA-ENTACT_AGILENT001809
RECORD_TITLE: Parinol; ESI-QTOF; MS2; CE: 40; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 330.0446959161
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9120000000-82bac18a2571d656e640
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.038577 7.733118 77
  78.033826 3.703831 37
  80.049476 99.999996 999
  110.999604 1.869248 18
  125.015254 1.84061 18
  138.994519 14.756598 147
  182.06004 1.088246 10
  183.067865 1.007169 10
  189.069877 1.859948 18
  215.085527 2.413629 24
  218.036718 5.553835 55
  219.044543 1.291391 12
  241.088601 1.780821 17
  242.096426 2.721587 27
  252.033644 1.313124 13
  259.007582 2.219424 22
  276.057453 2.220885 22
  277.065279 10.141473 101
  312.034131 1.798595 17
  313.041956 2.321165 23
//