ACCESSION: MSBNK-EPA-ENTACT_AGILENT002282
RECORD_TITLE: C.I. Direct Red 81; ESI-QTOF; MS2; CE: 40; [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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 630.0758776936
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-0019000000-f755533e65fb97d55bd3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.957363 6.279094 62
  155.988663 7.109756 71
  234.080552 1.703719 17
  260.025421 2.748011 27
  273.066951 3.479443 34
  275.03701 4.097995 40
  276.044184 2.141798 21
  277.074442 1.890083 18
  340.948492 1.117401 11
  341.036342 100 999
  341.105742 1.925187 19
  342.037642 3.875017 38
  355.038764 2.058395 20
  416.061154 1.462753 14
  417.066951 2.397709 23
  445.07379 1.668844 16
  550.119063 1.913237 19
  602.06973 1.08303 10
  630.075878 7.383634 73
//