ACCESSION: MSBNK-EPA-ENTACT_AGILENT002200
RECORD_TITLE: FD and C Red 4; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0a4i-0219100000-fe3eebe58fa1d982725f
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  59.013853 1.18808 11
  79.957363 3.900317 38
  80.965188 1.171476 11
  85.029503 1.121135 11
  170.024752 6.281829 62
  171.032577 12.312605 123
  198.023037 7.574185 75
  199.030862 6.956437 69
  200.037997 7.833766 78
  228.003919 1.557134 15
  236.001611 7.59531 75
  327.069653 1.716375 17
  353.060151 3.316563 33
  355.075801 99.999999 999
  356.077575 2.291842 22
  369.055066 5.509411 55
  408.021717 2.455754 24
  435.032616 21.331547 213
//