ACCESSION: MSBNK-EPA-ENTACT_AGILENT000200
RECORD_TITLE: Zenarestat; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0059-9312000000-f8c377ab8707161ec0b5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  34.969401 87.035309 869
  34.993866 1.205881 12
  41.998537 45.286787 452
  42.011113 1.629709 16
  42.998952 2.75074 27
  68.998203 1.953089 19
  78.918886 100.000002 999
  130.029837 9.849019 98
  132.997428 1.568756 15
  134.925115 1.314939 13
  148.988519 1.373184 13
  150.012256 3.538073 35
  151.988185 1.215403 12
  152.930514 3.667647 36
  166.006028 22.630836 226
  172.940765 2.39155 23
  175.006849 1.186125 11
  176.986114 1.226763 12
  177.022499 2.259544 22
  179.001277 3.941115 39
  179.946578 1.087942 10
  195.94035 2.441783 24
  196.960751 1.003886 10
  196.989662 32.213856 321
  203.001277 3.944004 39
  253.017414 16.282328 162
  267.033064 1.373546 13
  281.012329 6.32176 63
  318.940016 2.058934 20
  332.94309 4.602898 45
  346.959227 3.325717 33
  359.930667 2.974549 29
  360.938492 37.970771 379
  361.936226 1.537985 15
  380.94472 8.668235 86
  394.949137 1.235474 12
//