ACCESSION: MSBNK-EPA-ENTACT_AGILENT000199
RECORD_TITLE: Zenarestat; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-000f-0009400000-9c0669a194078a793d31
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  34.969401 2.062821 20
  41.998537 2.250366 22
  166.006028 2.299597 22
  380.94472 20.350008 203
  394.96037 100.000001 999
  438.950199 55.803129 557
//