ACCESSION: MSBNK-EPA-ENTACT_AGILENT001835
RECORD_TITLE: Diglycolic acid; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-004i-9100000000-cb2cbf13235be0dd9eb3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  71.013853 1.822999 18
  75.008768 100 999
  89.024418 44.303439 442
  133.014247 20.014081 199
//