ACCESSION: MSBNK-EPA-ENTACT_AGILENT000833
RECORD_TITLE: Dinitrostilbenedisulfonic acid; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Dinitrostilbenedisulfonic acid
CH$NAME: DTXSID7027542
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₀N₂O₁₀S₂
CH$EXACT_MASS: 429.9776860168
CH$SMILES: [O-][N+](=O)C1C=C(C(/C=C/C2=CC=C(C=C2S(O)(=O)=O)[N+]([O-])=O)=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
CH$LINK: CAS 128-42-7
CH$LINK: INCHIKEY UETHPMGVZHBAFB-OWOJBTEDSA-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 40

MS$FOCUSED_ION: PRECURSOR_M/Z 428.9704095651
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0f7k-1149000000-ea49d3728cefd521cec0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  45.993452 6.683695 66
  79.957363 24.418703 243
  80.965188 10.109539 100
  121.029503 6.342141 63
  122.024752 3.111694 31
  137.011842 1.405184 14
  151.027492 1.623399 16
  152.988998 2.392457 23
  162.019667 3.613385 36
  180.058063 1.06657 10
  184.991403 22.88344 228
  185.048227 1.242626 12
  192.054041 1.763602 17
  197.060803 1.551547 15
  208.052978 2.795482 27
  209.05678 1.182451 11
  210.056052 1.436548 14
  214.989392 23.227209 232
  225.051695 1.099153 10
  226.050967 1.785657 17
  227.058792 1.699471 16
  237.043142 3.275657 32
  238.050967 12.833861 128
  239.058792 3.738745 37
  240.030231 1.547614 15
  241.976481 1.246926 12
  254.045881 8.987863 89
  255.053706 2.474604 24
  269.05678 2.152119 21
  270.02822 1.071349 10
  272.014878 1.803433 18
  283.036045 2.984916 29
  285.051695 27.620172 275
  290.012867 1.984729 19
  301.005042 2.735418 27
  302.012867 7.893378 78
  303.020692 51.669856 516
  304.022466 2.434868 24
  318.007781 1.41876 14
  319.015606 11.843783 118
  349.013595 100 999
  350.015369 5.752621 57
  365.00851 2.145916 21
  382.977506 44.13079 440
  428.97041 14.800548 147
//