ACCESSION: MSBNK-EPA-ENTACT_AGILENT000258
RECORD_TITLE: Octyl sulfate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Octyl sulfate
CH$NAME: DTXSID9036226
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈O₄S
CH$EXACT_MASS: 210.0925797934
CH$SMILES: CCCCCCCCOS(O)(=O)=O
CH$IUPAC: InChI=1S/C8H18O4S/c1-2-3-4-5-6-7-8-12-13(9,10)11/h2-8H2,1H3,(H,9,10,11)
CH$LINK: CAS 110-11-2
CH$LINK: INCHIKEY UZZYXUGECOQHPU-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$SPLASH: splash10-0002-9000000000-1e7a3e6e99501989a14c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.957363 36.360262 363
  79.990378 1.195256 11
  95.952278 8.206383 81
  96.960103 100.000002 999
  96.996488 4.722107 47
  97.011744 2.645156 26
//