ACCESSION: MSBNK-EPA-ENTACT_AGILENT000446
RECORD_TITLE: C.I. Acid Orange 10; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Orange 10
CH$NAME: DTXSID6021082
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₂N₂O₇S₂
CH$EXACT_MASS: 408.0085922137
CH$SMILES: OC1=CC=C2C=C(C=C(C2=C1/N=N/C1C=CC=CC=1)S(O)(=O)=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+
CH$LINK: CAS 1936-15-8
CH$LINK: INCHIKEY MPVDXIMFBOLMNW-ISLYRVAYSA-N
CH$LINK: PUBCHEM CID:9566064

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$FOCUSED_ION: PRECURSOR_M/Z 407.001315762
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0udi-0009000000-54cf84a6b42b2ab65655
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  59.013853 2.036428 20
  79.957363 2.585459 25
  158.037328 1.244772 12
  221.999228 1.945706 19
  232.976147 1.399675 13
  237.994143 2.891863 28
  247.087687 1.724852 17
  273.960437 1.394337 13
  299.038353 1.110409 11
  301.956043 100.000002 999
  302.02142 1.695309 16
  302.960497 2.429631 24
  327.044501 2.984832 29
//