ACCESSION: MSBNK-EPA-ENTACT_AGILENT001651
RECORD_TITLE: Hexadecyl sulfate; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Hexadecyl sulfate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₃₄O₄S
CH$EXACT_MASS: 322.2177803038
CH$SMILES: CCCCCCCCCCCCCCCCOS(O)(=O)=O
CH$IUPAC: InChI=1S/C16H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19/h2-16H2,1H3,(H,17,18,19)
CH$LINK: CAS 143-02-2
CH$LINK: INCHIKEY LPTIRUACFKQDHZ-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$FOCUSED_ION: PRECURSOR_M/Z 321.2105038521
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0002-9000000000-118486451128c90bf0bb
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  79.957363 4.779384 47
  95.952278 1.305527 13
  96.960103 99.999999 999
  96.996488 5.064431 50
  97.011744 2.592489 25
//