ACCESSION: MSBNK-EPA-ENTACT_AGILENT002506
RECORD_TITLE: Methyl hexanedioate; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-001i-9000000000-d8c8acf634912e27ae36
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  53.039674 8.777164 87
  54.011113 4.935013 49
  81.034588 94.158357 940
  81.070974 1.557195 15
  83.050238 100.000004 999
  83.086624 1.612137 16
//