ACCESSION: MSBNK-EPA-ENTACT_AGILENT002369
RECORD_TITLE: 2-Ethylhexyl sulfate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2-Ethylhexyl sulfate
CH$NAME: DTXSID0057887
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈O₄S
CH$EXACT_MASS: 210.0925797934
CH$SMILES: CCCCC(COS(O)(=O)=O)CC
CH$IUPAC: InChI=1S/C8H18O4S/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H,9,10,11)
CH$LINK: CAS 72214-01-8
CH$LINK: INCHIKEY MHGOKSLTIUHUBF-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 209.0853033417
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002b-9000000000-8355e85c81e4adabf19d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 91.608949 915
  79.990378 3.205891 32
  95.952278 26.842988 268
  96.960103 100.000005 999
  96.996488 4.338075 43
  97.011744 2.367756 23
//