ACCESSION: MSBNK-EPA-ENTACT_AGILENT001071
RECORD_TITLE: 4'-Chloro-2',5'-dimethoxyacetoacetanilide; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4'-Chloro-2',5'-dimethoxyacetoacetanilide
CH$NAME: DTXSID5029265
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄ClNO₄
CH$EXACT_MASS: 271.0611356532
CH$SMILES: CC(=O)CC(=O)NC1C=C(OC)C(Cl)=CC=1OC
CH$IUPAC: InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
CH$LINK: CAS 4433-79-8
CH$LINK: INCHIKEY MOUVJGIRLPZEES-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:78170

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$FOCUSED_ION: PRECURSOR_M/Z 270.0538592015
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-9200000000-e5e3c917e973a56f2dbc
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  34.969401 11.860565 118
  39.024024 1.584027 15
  41.003288 34.255716 342
  57.034588 99.999997 999
  57.058398 2.193248 21
  57.070974 1.117828 11
  64.019273 10.257181 102
  83.013853 58.717405 586
  83.050238 1.257807 12
  92.014187 1.594172 15
  120.009102 2.773904 27
  127.990378 1.071559 10
  155.985292 49.193968 491
  171.008768 2.640127 26
//