ACCESSION: MSBNK-EPA-ENTACT_AGILENT002201
RECORD_TITLE: FD and C Red 4; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-000i-0003900000-2f61d4fec10f5f887279
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  171.032577 1.208689 12
  200.037997 1.209011 12
  228.002399 1.417612 14
  236.002302 1.603735 16
  355.075801 38.823734 387
  369.055066 1.255251 12
  435.032616 100 999
//