ACCESSION: MSBNK-EPA-ENTACT_AGILENT002304
RECORD_TITLE: Monocyclohexyl phthalate; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Monocyclohexyl phthalate
CH$NAME: DTXSID3052729
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₆O₄
CH$EXACT_MASS: 248.1048589996
CH$SMILES: OC(=O)C1C=CC=CC=1C(=O)OC1CCCCC1
CH$IUPAC: InChI=1S/C14H16O4/c15-13(16)11-8-4-5-9-12(11)14(17)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,15,16)
CH$LINK: CAS 7517-36-4
CH$LINK: INCHIKEY PMDKYLLIOLFQPO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:165618

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$FOCUSED_ION: PRECURSOR_M/Z 247.0975825479
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004j-9100000000-e2f11b00dc790bfbb84c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  75.024024 1.328674 13
  77.039674 99.999999 999
  95.050238 5.048014 50
  97.065888 55.431722 553
  97.102274 1.149015 11
  99.081539 2.488935 24
  119.013853 1.238503 12
  121.029503 17.894599 178
  147.008768 11.60652 115
  175.112839 1.25383 12
//