ACCESSION: MSBNK-EPA-ENTACT_AGILENT001038
RECORD_TITLE: 2-Ethylhexylparaben; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Ethylhexylparaben
CH$NAME: DTXSID4022525
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₂O₃
CH$EXACT_MASS: 250.1568945687
CH$SMILES: CCCCC(COC(=O)C1C=CC(O)=CC=1)CC
CH$IUPAC: InChI=1S/C15H22O3/c1-3-5-6-12(4-2)11-18-15(17)13-7-9-14(16)10-8-13/h7-10,12,16H,3-6,11H2,1-2H3
CH$LINK: CAS 5153-25-3
CH$LINK: INCHIKEY VTIMKVIDORQQFA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:107377

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$FOCUSED_ION: PRECURSOR_M/Z 249.149618117
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0007-9470000000-0885a82e453207cef446
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  91.018938 1.46779 14
  92.026763 99.084976 989
  92.063149 3.183452 31
  93.034588 14.474862 144
  119.013853 1.453424 14
  121.029503 1.597637 15
  127.112839 1.758383 17
  136.016593 40.347351 403
  137.024418 16.007606 159
  249.149618 99.999996 999
//