ACCESSION: MSBNK-EPA-ENTACT_AGILENT001261
RECORD_TITLE: Acid Orange 156; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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

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$FOCUSED_ION: PRECURSOR_M/Z 439.1081640574
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0100900000-46a52c2673232d0752e3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.957363 1.042169 10
  155.988663 12.7364 127
  275.048896 1.055229 10
  303.04381 4.058126 40
  304.039059 2.458273 24
  375.146264 1.723955 17
  395.070716 2.490338 24
  423.076864 1.780011 17
  424.084689 2.987905 29
  439.108164 100 999
//