ACCESSION: MSBNK-EPA-ENTACT_AGILENT000416
RECORD_TITLE: Acid Red 337; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acid Red 337
CH$NAME: DTXSID2044713
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₂F₃N₃O₄S
CH$EXACT_MASS: 411.0500612242
CH$SMILES: NC1=CC=C2C=C(C=C(O)C2=C1/N=N/C1=CC=CC=C1C(F)(F)F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C17H12F3N3O4S/c18-17(19,20)11-3-1-2-4-13(11)22-23-16-12(21)6-5-9-7-10(28(25,26)27)8-14(24)15(9)16/h1-8,24H,21H2,(H,25,26,27)/b23-22+
CH$LINK: CAS 67786-14-5
CH$LINK: INCHIKEY DIAXRUOBYBLEJE-GHVJWSGMSA-N
CH$LINK: PUBCHEM CID:23668542

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$FOCUSED_ION: PRECURSOR_M/Z 410.0427847725
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0ik9-1160900000-f1cf69fbe7f0bc9f31a5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.957363 12.019616 120
  168.032911 19.494567 194
  186.043476 1.492209 14
  237.010127 3.19246 31
  248.997551 8.966932 89
  250.005376 57.079934 570
  250.064686 2.353816 23
  250.091175 1.211236 12
  264.007348 1.186708 11
  330.08597 1.133139 11
  342.02418 1.41209 14
  410.042785 99.999998 999
//