ACCESSION: MSBNK-EPA-ENTACT_AGILENT001643
RECORD_TITLE: C.I. Acid Orange 24; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

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

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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 427.107066897
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0900000000-277053cf791382062385
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77.038577 3.873253 38
  91.054227 2.443631 24
  92.049476 1.648235 16
  93.069877 2.77776 27
  95.012756 2.228555 22
  105.069877 4.956864 49
  106.065126 17.263889 172
  108.043048 4.598993 45
  120.080776 55.842129 557
  121.088601 100.000004 999
  122.096426 3.522994 35
  133.06682 1.051556 10
  156.994049 8.75969 87
  164.983878 3.013713 30
  170.046812 2.724159 27
  171.052609 1.109878 11
  173.012773 1.711465 17
  179.00018 4.046209 40
  185.001539 1.283217 12
  195.009699 4.292429 42
  199.050895 1.565367 15
  224.046144 2.066419 20
  224.093763 1.166614 11
  238.097488 1.191351 11
  251.012104 2.873287 28
  279.006328 3.026903 30
//