ACCESSION: MSBNK-EPA-ENTACT_AGILENT002281
RECORD_TITLE: C.I. Direct Red 81; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Direct Red 81
CH$NAME: DTXSID5041726
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₂₁N₅O₈S₂
CH$EXACT_MASS: 631.0831541453
CH$SMILES: OC1C2=CC=C(C=C2C=C(C=1/N=N/C1C=CC(=CC=1)/N=N/C1C=CC(=CC=1)S(O)(=O)=O)S(O)(=O)=O)NC(=O)C1C=CC=CC=1
CH$IUPAC: InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+
CH$LINK: CAS 25188-42-5
CH$LINK: INCHIKEY IGXZMQCLUNTWCC-HSBKYFPUSA-N
CH$LINK: PUBCHEM CID:44135445

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$FOCUSED_ION: PRECURSOR_M/Z 632.090430597
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-0031009000-2f8ae9a3913c52004e5f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  105.033491 5.11373 51
  120.055624 2.507126 25
  276.043048 36.484435 364
  277.051563 8.965837 89
  355.037628 24.057837 240
  447.088343 1.242724 12
  614.079866 14.370212 143
  632.090431 99.999998 999
//