ACCESSION: MSBNK-EPA-ENTACT_AGILENT001258
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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

PK$SPLASH: splash10-0006-0100900000-0804b19405fcf898534f
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.038577 2.700944 26
  107.049141 8.148883 81
  122.058698 2.508437 25
  123.067865 1.039128 10
  135.067865 1.045123 10
  136.07569 1.834373 18
  156.995391 1.995564 19
  256.119977 2.385976 23
  318.053612 2.384271 23
  360.158077 1.181134 11
  425.091417 2.070263 20
  426.099242 3.553301 35
  441.122717 100.000004 999
//