ACCESSION: MSBNK-EPA-ENTACT_AGILENT000580
RECORD_TITLE: 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]
CH$NAME: DTXSID9047598
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₈O₄S
CH$EXACT_MASS: 330.0925797934
CH$SMILES: C=CCC1C=C(C=CC=1O)S(=O)(=O)C1=CC(CC=C)=C(O)C=C1
CH$IUPAC: InChI=1S/C18H18O4S/c1-3-5-13-11-15(7-9-17(13)19)23(21,22)16-8-10-18(20)14(12-16)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
CH$LINK: CAS 41481-66-7
CH$LINK: INCHIKEY MTMKZABGIQJAEX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:833466

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$FOCUSED_ION: PRECURSOR_M/Z 329.0853033417
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0900000000-d3056ad26ae86c499a2c
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.962449 1.532754 15
  131.050238 1.079032 10
  132.058063 100 999
  132.09782 3.136528 31
  132.115578 1.814013 18
  133.065888 4.634038 46
  134.037328 1.069656 10
  148.052978 21.925405 219
  197.027788 1.092327 10
  235.076453 2.828096 28
  249.092103 1.207233 12
  299.038353 3.588923 35
  329.085303 1.785702 17
//