ACCESSION: MSBNK-EPA-ENTACT_AGILENT002507
RECORD_TITLE: Methyl hexanedioate; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Methyl hexanedioate
CH$NAME: DTXSID9044451
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₄
CH$EXACT_MASS: 160.073558872
CH$SMILES: COC(=O)CCCCC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
CH$LINK: CAS 627-91-8
CH$LINK: INCHIKEY UOBSVARXACCLLH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12328

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$FOCUSED_ION: PRECURSOR_M/Z 159.0662824203
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9000000000-5c78038b579ee276ed5c
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  81.034588 16.444163 164
  83.050238 100.000002 999
  83.086624 2.036715 20
  127.040068 2.000874 19
//