ACCESSION: MSBNK-EPA-ENTACT_AGILENT000431
RECORD_TITLE: Diethylene glycol dibenzoate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Diethylene glycol dibenzoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈O₅
CH$EXACT_MASS: 314.1154236857
CH$SMILES: O=C(OCCOCCOC(=O)C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C18H18O5/c19-17(15-7-3-1-4-8-15)22-13-11-21-12-14-23-18(20)16-9-5-2-6-10-16/h1-10H,11-14H2
CH$LINK: CAS 120-55-8
CH$LINK: INCHIKEY NXQMCAOPTPLPRL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8437

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$FOCUSED_ION: PRECURSOR_M/Z 315.1227001374
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-2900000000-8a3dd23a3ebfd659dde3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  51.022927 1.669706 16
  77.038577 39.38223 393
  105.033491 100.000002 999
  105.069877 2.185533 21
  149.059706 25.053133 250
//