MassBank Record: MSBNK-EPA-ENTACT_AGILENT001259

Acid Orange 156; ESI-QTOF; MS2; CE: 10; [M+H]+

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ACCESSION: MSBNK-EPA-ENTACT_AGILENT001259
RECORD_TITLE: Acid Orange 156; 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$NAME: Acid Orange 156
CH$NAME: DTXSID7044718
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₀N₄O₅S
CH$EXACT_MASS: 440.1154405091
CH$SMILES: CC1=CC(/N=N/C2C=CC(=CC=2)OC)=C(C=C1/N=N/C1C=CC(=CC=1)S(O)(=O)=O)OC
CH$IUPAC: InChI=1S/C21H20N4O5S/c1-14-12-20(25-23-15-4-8-17(29-2)9-5-15)21(30-3)13-19(14)24-22-16-6-10-18(11-7-16)31(26,27)28/h4-13H,1-3H3,(H,26,27,28)/b24-22+,25-23+
CH$LINK: CAS 68555-86-2
CH$LINK: INCHIKEY DTRJDURRPWBDEY-BQASJOSNSA-N
CH$LINK: PUBCHEM CID:23703979

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AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

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MS$FOCUSED_ION: PRECURSOR_M/Z 441.1227169608
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

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PK$SPLASH: splash10-0006-0000900000-b13b079532fb29a8ea70
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  441.122717 100.000002 999
//