ACCESSION: MSBNK-EPA-ENTACT_AGILENT000415
RECORD_TITLE: Acid Red 337; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-014i-2920000000-c33fd9866f5f7e4dc7f2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  79.957363 37.773609 377
  79.991521 1.164771 11
  80.965188 10.704361 106
  139.030172 2.93746 29
  140.037997 5.712376 57
  141.022012 8.3784 83
  141.044285 2.338703 23
  144.045487 3.99293 39
  167.025086 21.836136 218
  168.032911 99.999997 999
  168.078993 4.715054 47
  168.094249 2.396423 23
  169.040736 2.855941 28
  172.03975 6.894382 68
  173.048227 3.734817 37
  185.035651 5.742311 57
  186.043476 1.632177 16
  209.015212 1.130685 11
  236.001611 1.106327 11
  237.009436 9.207891 91
  248.997551 30.021517 299
  249.056661 1.223734 12
  250.004685 3.786786 37
  258.058338 1.224195 12
  342.02418 1.03651 10
  380.020987 1.765757 17
//