ACCESSION: MSBNK-EPA-ENTACT_AGILENT000385
RECORD_TITLE: C.I. Acid Red 88; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Red 88
CH$NAME: DTXSID1041714
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₁₄N₂O₄S
CH$EXACT_MASS: 378.0674276806
CH$SMILES: OC1=CC=C2C=CC=CC2=C1/N=N/C1C=CC(=C2C=CC=CC=12)S(O)(=O)=O
CH$IUPAC: InChI=1S/C20H14N2O4S/c23-18-11-9-13-5-1-2-6-14(13)20(18)22-21-17-10-12-19(27(24,25)26)16-8-4-3-7-15(16)17/h1-12,23H,(H,24,25,26)/b22-21+
CH$LINK: CAS 18268-54-7
CH$LINK: INCHIKEY JSAKRLDIZOGQTN-QURGRASLSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 377.0601512289
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-1290000000-c5ee23e6340e5f5f4027
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.962449 1.758089 17
  79.957363 16.238734 162
  127.055324 1.466707 14
  128.050573 2.700856 26
  140.050573 6.379656 63
  143.050238 27.987058 279
  157.053312 7.073673 70
  206.004313 30.666714 306
  207.012138 1.173554 11
  221.015212 99.999997 999
  221.072037 3.077469 30
  221.097189 1.445168 14
  269.097189 2.937066 29
//