ACCESSION: MSBNK-EPA-ENTACT_AGILENT000447
RECORD_TITLE: C.I. Acid Orange 10; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Acid Orange 10
CH$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 40

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$SPLASH: splash10-00b9-8792000000-654ee301c7652631fdf1
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  59.013853 9.725168 97
  79.957363 100.000002 999
  79.990378 1.678243 16
  80.965188 2.962369 29
  130.042413 6.921277 69
  142.042413 2.631224 26
  158.010364 1.2918 12
  158.037328 43.613521 435
  159.04113 1.105826 11
  174.032243 6.593218 65
  194.004313 38.542785 385
  209.999228 5.353106 53
  219.081539 3.644422 36
  221.998576 59.4636 594
  222.053372 1.044305 10
  223.000528 1.998614 19
  237.994143 21.478503 214
  247.087687 7.014796 70
  273.961128 26.573782 265
  301.956043 40.792419 407
  302.960497 1.17779 11
//