ACCESSION: MSBNK-EPA-ENTACT_AGILENT001642
RECORD_TITLE: C.I. Acid Orange 24; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Orange 24
CH$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 20

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$SPLASH: splash10-004i-0300900000-d41790ad3eff5785a8d5
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.957363 1.454532 14
  106.017261 1.152225 11
  155.988663 2.468177 24
  170.999562 32.471996 324
  172.007387 6.100313 60
  197.986652 1.442107 14
  279.008116 1.887062 18
  305.011842 1.894366 18
  306.019667 1.720021 17
  345.135699 4.855148 48
  425.092514 100.000003 999
//