ACCESSION: MSBNK-EPA-ENTACT_AGILENT001639
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 425.0925139936
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0900000000-e710fbe2e79a34faa37f
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.006362 6.998417 69
  79.957363 5.575477 55
  90.034923 2.053939 20
  106.017261 1.020341 10
  107.037662 16.628239 166
  121.016927 1.000653 9
  155.988663 12.981889 129
  169.991737 2.111281 21
  170.999562 99.999997 999
  171.053706 2.02573 20
  172.007387 16.646598 166
  197.986652 6.945603 69
  251.01251 2.578611 25
  263.001277 1.791002 17
//