ACCESSION: MSBNK-EPA-ENTACT_AGILENT002417
RECORD_TITLE: 4-(4-(Acetyloxy)phenyl)-2-butanone; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(4-(Acetyloxy)phenyl)-2-butanone
CH$NAME: DTXSID2035481
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₄O₃
CH$EXACT_MASS: 206.0942943135
CH$SMILES: CC(=O)CCC1C=CC(=CC=1)OC(C)=O
CH$IUPAC: InChI=1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3
CH$LINK: CAS 3572-06-3
CH$LINK: INCHIKEY UMIKWXDGXDJQJK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:19137

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$FOCUSED_ION: PRECURSOR_M/Z 207.1015707652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-5900000000-9b49044d3814ccf13e7e
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.022927 1.75774 17
  43.017841 4.726593 47
  51.022927 1.417932 14
  55.017841 4.82228 48
  77.038577 38.081507 380
  79.054227 10.417846 104
  91.054227 1.524911 15
  107.049141 100 999
  107.085527 1.053368 10
//