ACCESSION: MSBNK-EPA-ENTACT_AGILENT002081
RECORD_TITLE: C.I. Acid Orange 3; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Orange 3
CH$NAME: DTXSID1021081
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₄N₄O₇S
CH$EXACT_MASS: 430.0583195623
CH$SMILES: [O-][N+](=O)C1=CC(=C(C=C1)NC1=CC(=C(C=C1)NC1C=CC=CC=1)S(O)(=O)=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C18H14N4O7S/c23-21(24)14-7-9-15(17(11-14)22(25)26)20-13-6-8-16(18(10-13)30(27,28)29)19-12-4-2-1-3-5-12/h1-11,19-20H,(H,27,28,29)
CH$LINK: CAS 6373-74-6
CH$LINK: INCHIKEY OMOSYYVYEGXVHK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5284435

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

MS$FOCUSED_ION: PRECURSOR_M/Z 429.0510431106
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0000900000-ca8771ba23b27ffeb197
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  382.050315 1.291445 12
  395.045564 1.843596 18
  411.040478 1.217493 12
  429.051043 99.999997 999
//