MassBank Record: MSBNK-EPA-ENTACT_AGILENT001640

C.I. Acid Orange 24; ESI-QTOF; MS2; CE: 10; [M-H]-

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT001640
RECORD_TITLE: C.I. Acid Orange 24; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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CH$NAME: C.I. Acid Orange 24
CH$NAME: DTXSID7041708
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₈N₄O₅S
CH$EXACT_MASS: 426.0997904453
CH$SMILES: CC1=CC(C)=CC=C1/N=N/C1C(O)=C(C=CC=1O)/N=N/C1C=CC(=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C20H18N4O5S/c1-12-3-8-16(13(2)11-12)22-24-19-18(25)10-9-17(20(19)26)23-21-14-4-6-15(7-5-14)30(27,28)29/h3-11,25-26H,1-2H3,(H,27,28,29)/b23-21+,24-22+
CH$LINK: CAS 30282-44-1
CH$LINK: INCHIKEY SQOXGXCYIDDLGW-MBALSZOMSA-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$FOCUSED_ION: PRECURSOR_M/Z 425.0925139936
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-004i-0000900000-ce21cea26b83cd5ec1c8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  170.999562 1.981573 19
  425.092514 99.999998 999
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