ACCESSION: MSBNK-EPA-ENTACT_AGILENT001836
RECORD_TITLE: Diglycolic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Diglycolic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₆O₅
CH$EXACT_MASS: 134.0215233029
CH$SMILES: OC(=O)COCC(O)=O
CH$IUPAC: InChI=1S/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
CH$LINK: CAS 110-99-6
CH$LINK: INCHIKEY QEVGZEDELICMKH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8088

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$FOCUSED_ION: PRECURSOR_M/Z 133.0142468512
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-9000000000-6902501e0678908369fa
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  44.998203 1.92124 19
  47.013853 5.580683 55
  72.993117 1.921383 19
  75.008768 100.000002 999
  89.024418 7.599933 75
//