MassBank Record: MSBNK-EPA-ENTACT_AGILENT000834

Dinitrostilbenedisulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT000834
RECORD_TITLE: Dinitrostilbenedisulfonic acid; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: Dinitrostilbenedisulfonic acid
CH$NAME: DTXSID7027542
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₀N₂O₁₀S₂
CH$EXACT_MASS: 429.9776860168
CH$SMILES: [O-][N+](=O)C1C=C(C(/C=C/C2=CC=C(C=C2S(O)(=O)=O)[N+]([O-])=O)=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
CH$LINK: CAS 128-42-7
CH$LINK: INCHIKEY UETHPMGVZHBAFB-OWOJBTEDSA-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 20

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MS$FOCUSED_ION: PRECURSOR_M/Z 428.9704095651
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-004i-0000900000-b865cf4e1224bae46805
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  349.013595 8.152192 81
  428.97041 100.000002 999
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