ACCESSION: MSBNK-EPA-ENTACT_AGILENT002131
RECORD_TITLE: 4-Methylphthalic anhydride; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Methylphthalic anhydride
CH$NAME: DTXSID5027805
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0316940583
CH$SMILES: CC1=CC2=C(C=C1)C(=O)OC2=O
CH$IUPAC: InChI=1S/C9H6O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h2-4H,1H3
CH$LINK: CAS 19438-61-0
CH$LINK: INCHIKEY ZOXBWJMCXHTKNU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:88069

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$FOCUSED_ION: PRECURSOR_M/Z 163.03897051
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-056r-7900000000-8bb8e5427859fb42aaeb
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  39.022927 1.020492 10
  51.022927 2.546332 25
  55.017841 4.354298 43
  77.038577 99.999999 999
  78.046402 1.892931 18
  79.017841 2.827484 28
  79.054227 62.731 626
  105.033491 1.886492 18
  107.049141 83.359045 832
  135.044056 79.877953 797
  163.038971 54.112494 540
//