ACCESSION: MSBNK-EPA-ENTACT_AGILENT000337
RECORD_TITLE: Acid Yellow 11; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Acid Yellow 11
CH$NAME: DTXSID5047451
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄N₄O₄S
CH$EXACT_MASS: 358.0735756954
CH$SMILES: CC1=NN(C2C=CC(=CC=2)S(O)(=O)=O)C(=O)C1/N=N/C1C=CC=CC=1
CH$IUPAC: InChI=1S/C16H14N4O4S/c1-11-15(18-17-12-5-3-2-4-6-12)16(21)20(19-11)13-7-9-14(10-8-13)25(22,23)24/h2-10,15H,1H3,(H,22,23,24)/b18-17+
CH$LINK: CAS 6359-82-6
CH$LINK: INCHIKEY OILFJMYLWASPJD-ISLYRVAYSA-N
CH$LINK: PUBCHEM CID:23675339

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$FOCUSED_ION: PRECURSOR_M/Z 357.0662992437
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a5i-4890000000-cdf274adebbd1819486e
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  79.957363 15.066564 150
  80.965188 57.495411 574
  90.034923 1.991882 19
  92.051264 2.046831 20
  106.028495 1.922526 19
  117.043142 7.193047 71
  118.029837 1.761889 17
  121.053312 3.424505 34
  132.032911 1.25419 12
  134.024752 5.755221 57
  141.04517 2.303978 23
  144.045487 9.035168 90
  145.05197 1.102486 11
  155.988663 8.558586 85
  169.991737 3.926479 39
  170.999562 1.512461 15
  172.064211 3.907655 39
  173.05946 2.543771 25
  180.996488 1.560479 15
  181.9996 1.235496 12
  184.006697 5.157562 51
  185.015212 29.145944 291
  197.986652 46.425053 463
  208.007387 100.000001 999
  208.060189 1.560357 15
  209.01387 4.605398 46
  210.010461 2.471897 24
  222.981901 3.276839 32
  236.013535 15.626442 156
  237.02136 13.889292 138
  277.109485 2.434802 24
//