ACCESSION: MSBNK-EPA-ENTACT_AGILENT001852
RECORD_TITLE: Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-
CH$NAME: DTXSID2024903
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₈H₂₂N₂O₈S₂
CH$EXACT_MASS: 578.081757155
CH$SMILES: CC1=CC(=C(C=C1)NC1=CC=C(NC2C=CC(C)=CC=2S(O)(=O)=O)C2=C1C(=O)C1C=CC=CC=1C2=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C28H22N2O8S2/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38)
CH$LINK: CAS 4403-90-1
CH$LINK: INCHIKEY BGBDMEPBLWJCHI-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:20431

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$FOCUSED_ION: PRECURSOR_M/Z 577.0744807033
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004i-0000090000-4a2a331c4194dd732362
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
497.117666 2.057931 20
577.074481 99.999999 999
//