ACCESSION: MSBNK-EPA-ENTACT_AGILENT002303
RECORD_TITLE: Monocyclohexyl phthalate; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-00r5-8900000000-57fe15762d024eea7046
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  39.022927 2.449177 24
  41.038577 3.240434 32
  55.054227 22.826036 228
  65.038577 62.489397 624
  83.085527 3.401571 33
  93.033491 54.587889 545
  93.069877 1.023756 10
  121.028406 65.672434 656
  121.064791 1.112132 11
  149.02332 100.000001 999
//