MassBank Record: MSBNK-EPA-ENTACT_AGILENT000018

3,5-Dichlorosalicylic acid; ESI-QTOF; MS2; CE: 40; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000018
RECORD_TITLE: 3,5-Dichlorosalicylic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: 3,5-Dichlorosalicylic acid
CH$NAME: DTXSID3044914
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₄Cl₂O₃
CH$EXACT_MASS: 205.9537494145
CH$SMILES: OC1C(Cl)=CC(Cl)=CC=1C(O)=O
CH$IUPAC: InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
CH$LINK: CAS 320-72-9
CH$LINK: INCHIKEY CNJGWCQEGROXEE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:9445

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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 40

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MS$FOCUSED_ION: PRECURSOR_M/Z 204.9464729628
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-000i-9100000000-5c4050ba9901f0052da6
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  34.969401 41.069809 410
  61.008374 35.968317 359
  89.003288 100 999
  124.979966 25.888721 258
  160.956644 1.11809 11
//