ACCESSION: MSBNK-EPA-ENTACT_AGILENT001037
RECORD_TITLE: 2-Ethylhexylparaben; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0006-9000000000-37f26d7a0731321159cf
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  91.018938 2.6982 26
  92.026763 100.000001 999
  92.063149 3.764596 37
  93.034588 10.075327 100
  121.029503 1.182324 11
  127.112839 1.375155 13
//