ACCESSION: MSBNK-EPA-ENTACT_AGILENT002449
RECORD_TITLE: 4-Oxopentanoic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-Oxopentanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₃
CH$EXACT_MASS: 116.0473441221
CH$SMILES: CC(=O)CCC(O)=O
CH$IUPAC: InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
CH$LINK: CAS 123-76-2
CH$LINK: INCHIKEY JOOXCMJARBKPKM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11579

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 115.0400676704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-9300000000-31c6a18c24ddfe195ead
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  43.018938 1.224966 12
  69.034588 2.481269 24
  71.050238 100.000003 999
  97.029503 10.353282 103
  115.040068 46.434571 463
//