ACCESSION: MSBNK-EPA-ENTACT_AGILENT002278
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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$SPLASH: splash10-0a6r-3960000000-d1cdc4532a222bb9ecf2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.038577 2.235955 22
  77.038577 3.667921 36
  91.041651 28.737297 287
  92.049476 28.555685 285
  105.033491 99.999998 999
  105.073248 1.090215 10
  109.028406 5.81459 58
  119.049141 1.944728 19
  120.055624 18.080488 180
  156.084147 1.521016 15
  156.995391 18.689667 186
  166.064474 3.474326 34
  167.072951 3.634406 36
  168.06889 1.328869 13
  184.077719 2.077493 20
  197.092069 1.021005 10
  212.081838 19.162149 191
  248.03491 1.223148 12
  251.996119 3.890953 38
  275.081504 4.36092 43
  276.043048 89.071265 889
  276.103933 1.16122 11
  277.050912 4.516703 45
  337.024383 1.627049 16
  354.049121 1.444086 14
  355.036976 8.801858 87
  365.115226 1.319492 13
  366.117869 1.114912 11
  429.076618 1.198367 11
  550.115286 1.215305 12
  614.079866 2.30597 23
  632.090431 1.698796 16
//