ACCESSION: MSBNK-EPA-ENTACT_AGILENT001211
RECORD_TITLE: FD and C Green No. 1; ESI-QTOF; MS2; CE: 20; [M]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: FD and C Green No. 1
CH$NAME: DTXSID5048001
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₇H₃₆N₂O₆S₂
CH$EXACT_MASS: 668.201479
CH$SMILES: CCN(CC1=CC(=CC=C1)S(O)(=O)=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)=C1C=CC(C=C1)=[N+](CC)CC1=CC(=CC=C1)S([O-])(=O)=O
CH$IUPAC: InChI=1S/C37H36N2O6S2/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45)
CH$LINK: CAS 6638-02-4
CH$LINK: INCHIKEY SRRJCDUOSQWHGS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:73226

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$FOCUSED_ION: PRECURSOR_M/Z 668.2020269372
MS$FOCUSED_ION: PRECURSOR_TYPE [M]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0000009000-8445f76f61dd1c9a30eb
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  170.004313 1.358116 13
  497.184386 1.209852 12
  498.194891 1.404965 14
  588.239161 2.426404 24
  640.170727 2.070194 20
  667.194202 19.932811 199
  668.202027 99.999998 999
//