ACCESSION: MSBNK-EPA-ENTACT_AGILENT000201
RECORD_TITLE: Zenarestat; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Zenarestat
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₁BrClFN₂O₄
CH$EXACT_MASS: 439.9574756649
CH$SMILES: OC(=O)CN1C2C=C(Cl)C=CC=2C(=O)N(CC2=CC=C(Br)C=C2F)C1=O
CH$IUPAC: InChI=1S/C17H11BrClFN2O4/c18-10-2-1-9(13(20)5-10)7-22-16(25)12-4-3-11(19)6-14(12)21(17(22)26)8-15(23)24/h1-6H,7-8H2,(H,23,24)
CH$LINK: CAS 112733-06-9
CH$LINK: INCHIKEY SXONDGSPUVNZLO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5724

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$FOCUSED_ION: PRECURSOR_M/Z 438.9501992132
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000x-2109000000-fdc6b834343b33268a7a
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  34.969401 28.507835 284
  41.998537 16.650021 166
  78.918886 4.622518 46
  166.006028 16.972442 169
  179.001277 1.258539 12
  196.992342 2.548449 25
  346.959227 3.691535 36
  360.938492 6.695226 66
  366.965455 1.838163 18
  374.954142 3.2314 32
  380.94472 53.77675 537
  381.948722 1.023549 10
  394.96037 100.000002 999
  438.950199 3.206701 32
//