ACCESSION: MSBNK-EPA-ENTACT_AGILENT002133
RECORD_TITLE: 4-Methylphthalic anhydride; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9000000000-677fb10bbc8ead15fb1c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.022927 3.357095 33
  51.022927 31.748033 317
  53.002191 4.372682 43
  53.038577 5.111339 51
  55.017841 6.055761 60
  63.022927 1.347985 13
  77.038577 99.999998 999
  78.046402 1.037018 10
  79.054227 4.012487 40
  107.049141 2.181965 21
//