ACCESSION: MSBNK-EPA-ENTACT_AGILENT002202
RECORD_TITLE: FD and C Red 4; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FD and C Red 4
CH$NAME: DTXSID2021234
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₆N₂O₇S₂
CH$EXACT_MASS: 436.0398923413
CH$SMILES: CC1C=C(C)C(=CC=1S(O)(=O)=O)/N=N/C1=CC(=C2C=CC=CC2=C1O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C18H16N2O7S2/c1-10-7-11(2)16(28(22,23)24)8-14(10)19-20-15-9-17(29(25,26)27)12-5-3-4-6-13(12)18(15)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
CH$LINK: CAS 4548-53-2
CH$LINK: INCHIKEY DZCOAQKTFAIFRV-FMQUCBEESA-N
CH$LINK: PUBCHEM CID:5463878

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$FOCUSED_ION: PRECURSOR_M/Z 435.0326158896
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-006t-1910000000-3baedc0993941044b6c1
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  59.013853 5.538561 55
  63.962449 5.643701 56
  69.034588 1.320781 13
  79.957363 39.408086 393
  80.965188 9.959214 99
  85.029503 2.187329 21
  122.061137 2.406175 24
  126.034923 2.314514 23
  134.061137 10.130408 101
  168.045487 2.244836 22
  170.024752 87.281239 871
  170.073714 1.303294 13
  171.011448 1.197479 11
  171.030765 7.130034 71
  172.040402 9.241632 92
  184.019963 23.168315 231
  185.023766 2.322319 23
  186.023037 2.02576 20
  197.014522 1.440333 14
  198.023037 46.716458 466
  199.030172 100.000004 999
  199.085006 1.720963 17
  200.037997 12.847626 128
  211.018286 5.401741 53
  220.991403 2.298227 22
  223.018286 1.454176 14
  236.001611 17.827519 178
  264.103002 1.034659 10
  273.100657 1.466111 14
  275.118987 1.611354 16
  315.057077 1.634338 16
  327.069653 1.465829 14
  328.064902 2.971938 29
  353.057471 1.263017 12
  355.075801 13.542124 135
//