ACCESSION: MSBNK-EPA-ENTACT_AGILENT001067
RECORD_TITLE: 4'-Chloro-2',5'-dimethoxyacetoacetanilide; ESI-QTOF; MS2; CE: 10; [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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 272.0684121049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0930000000-5b45c45af6edf0ea36e7
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  43.017841 6.188938 61
  59.049628 1.673304 16
  85.028406 2.252019 22
  173.023808 4.785744 47
  188.047283 100.000001 999
  212.047283 2.405563 24
  214.02606 4.693008 46
  254.057847 13.085909 130
  272.068412 24.900739 248
//