ACCESSION: MSBNK-EPA-ENTACT_AGILENT001068
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-00ec-3900000000-47439297bb7e65dab15e
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  43.017841 74.013592 739
  43.041651 1.747255 17
  43.054227 1.458162 14
  51.022927 1.173575 11
  59.049628 2.435315 24
  77.038577 2.123756 21
  80.01309 1.299212 12
  85.028893 3.843088 38
  108.04439 1.459724 14
  112.978869 1.045452 10
  123.067865 3.735796 37
  124.039305 2.04949 20
  125.986694 2.018443 20
  128.002344 1.439635 14
  129.010169 1.540083 15
  130.004931 57.688769 576
  138.054955 4.041735 40
  144.020581 1.948623 19
  153.07843 1.449238 14
  155.984195 1.329382 13
  155.997259 1.748065 17
  157.999845 37.633841 375
  158.036231 1.685582 16
  172.015495 3.694527 36
  173.02332 99.999999 999
  173.072769 1.746214 17
  182.000333 1.912514 19
  183.979597 7.833754 78
  184.015495 1.042348 10
  188.046796 3.691452 36
  197.02332 1.417006 14
  199.002585 2.455744 24
//