ACCESSION: MSBNK-EPA-ENTACT_AGILENT002306
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 249.1121354513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-0900000000-8eac1ec67353177f7ee8
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  55.054227 2.46672 24
  83.085527 2.595117 25
  93.033491 1.321737 13
  121.028406 1.294643 12
  149.02332 100.000002 999
//