ACCESSION: MSBNK-EPA-ENTACT_AGILENT001070
RECORD_TITLE: 4'-Chloro-2',5'-dimethoxyacetoacetanilide; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-000i-1910000000-3483e3d256119c954d71
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.017841 21.064991 210
  59.049141 1.619481 16
  85.028893 4.883787 48
  130.005418 1.032043 10
  153.07843 1.665159 16
  172.015983 1.168894 11
  173.023808 40.012576 399
  188.047283 99.999996 999
  199.002585 2.95008 29
  212.047283 11.890897 118
  214.026547 3.120724 31
  254.057847 2.161895 21
//