ACCESSION: MSBNK-EPA-ENTACT_AGILENT001851
RECORD_TITLE: Benzenesulfonic acid, 2,2'-[(9,10-dihydro-9,10-dioxo-1,4-anthracenediyl)diimino]bis[5-methyl-; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-0002-1100910000-969c9711fb66fcf05d64
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.957363 11.904351 118
  80.965188 1.776878 17
  184.007387 5.862131 58
  185.015212 12.34449 123
  186.023037 3.645278 36
  300.103002 3.074017 30
  390.044167 1.02062 10
  392.059817 5.65962 56
  417.160852 14.870838 148
  478.096596 1.032615 10
  479.107101 1.925245 19
  497.00851 1.142774 11
  497.117666 99.999997 999
  498.11944 2.631535 26
  577.074481 23.796691 237
//