ACCESSION: MSBNK-EPA-ENTACT_AGILENT001638
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

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$SPLASH: splash10-00b9-0910800000-c07e765b6d63f4ea66fe
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  105.069877 1.584767 15
  106.065126 1.589245 15
  120.080776 46.09445 460
  121.088601 64.184269 641
  122.096426 5.380526 53
  226.061103 1.662163 16
  226.097488 1.554027 15
  254.089723 1.478381 14
  255.100228 1.496318 14
  279.006328 12.502928 124
  306.017227 6.114234 61
  308.032877 1.000843 9
  409.096502 4.732151 47
  410.080518 1.631929 16
  412.083592 1.885598 18
  427.107067 100.000003 999
//