ACCESSION: MSBNK-EPA-ENTACT_AGILENT002301
RECORD_TITLE: Monocyclohexyl phthalate; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0002-9250000000-32a89b566e86e1d12048
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  77.039674 77.213145 771
  95.050238 1.705249 17
  97.065888 83.878669 837
  97.102274 1.793343 17
  99.081539 4.132993 41
  121.029503 10.810697 107
  147.008768 17.804342 177
  175.112839 12.742645 127
  203.107753 6.274465 62
  247.097583 100.000004 999
//