ACCESSION: MSBNK-EPA-ENTACT_AGILENT001560
RECORD_TITLE: 2,2,4-Trimethylpentane-1,3-diyl dibenzoate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2,2,4-Trimethylpentane-1,3-diyl dibenzoate
CH$NAME: DTXSID8041242
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₆O₄
CH$EXACT_MASS: 354.1831093186
CH$SMILES: CC(C)C(OC(=O)C1=CC=CC=C1)C(C)(C)COC(=O)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C22H26O4/c1-16(2)19(26-21(24)18-13-9-6-10-14-18)22(3,4)15-25-20(23)17-11-7-5-8-12-17/h5-14,16,19H,15H2,1-4H3
CH$LINK: CAS 68052-23-3
CH$LINK: INCHIKEY FTSXVYQZLNPTCM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:107080

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$FOCUSED_ION: PRECURSOR_M/Z 355.1903857703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-066r-9200000000-e31866738eac0d7fdc26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  41.038577 17.546665 175
  55.054227 26.883577 268
  57.069877 3.082305 30
  69.069877 99.999999 999
  77.038577 15.139075 151
  79.054227 1.54436 15
  83.085527 3.209923 32
  105.033491 37.888067 378
  111.116827 5.26455 52
  123.044056 1.075868 10
//