ACCESSION: MSBNK-EPA-ENTACT_AGILENT000275
RECORD_TITLE: 1-Chloro-2-hydroxypropane-3-sulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1-Chloro-2-hydroxypropane-3-sulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₇ClO₄S
CH$EXACT_MASS: 173.9753571525
CH$SMILES: OC(CCl)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C3H7ClO4S/c4-1-3(5)2-9(6,7)8/h3,5H,1-2H2,(H,6,7,8)
CH$LINK: CAS 107-57-3
CH$LINK: INCHIKEY DDLBHIIDBLGOTE-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$FOCUSED_ION: PRECURSOR_M/Z 172.9680807008
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0059-9000000000-8a678f58e715c3c42849
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  34.969401 80.529949 804
  34.996094 1.754195 17
  43.018938 1.347757 13
  63.962449 22.643145 226
  64.970274 2.648789 26
  78.985924 3.165093 31
  79.957363 100.000002 999
  79.993749 2.264416 22
  80.003441 1.334917 13
  80.965188 6.124086 61
  94.980838 1.309161 13
//