MassBank Record: MSBNK-EPA-ENTACT_AGILENT000276

1-Chloro-2-hydroxypropane-3-sulfonic acid; ESI-QTOF; MS2; CE: 10; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000276
RECORD_TITLE: 1-Chloro-2-hydroxypropane-3-sulfonic acid; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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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

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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 10

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MS$FOCUSED_ION: PRECURSOR_M/Z 172.9680807008
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-001i-9200000000-0e70cc530ab8c80f8e79
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  34.969401 100.000002 999
  34.996094 2.787117 27
  78.985924 1.072573 10
  79.957363 1.516561 15
  136.991403 3.484752 34
  172.968081 26.164044 261
//