ACCESSION: MSBNK-EPA-ENTACT_AGILENT002448
RECORD_TITLE: 4-Oxopentanoic acid; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-00dl-9000000000-6b36296dee92c1f96ff2
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  41.003288 55.256767 552
  43.018938 28.971506 289
  55.018938 5.859951 58
  56.026763 1.389382 13
  69.034588 32.63274 326
  71.050238 100 999
  97.029503 19.022654 190
  115.040068 5.476183 54
//