ACCESSION: MSBNK-EPA-ENTACT_AGILENT000445
RECORD_TITLE: C.I. Acid Orange 10; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-0udi-0009200000-3defe20628fae4b8feb7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  232.976147 4.258517 42
  299.038353 1.1323 11
  301.956043 100.000002 999
  302.02142 1.775185 17
  302.960497 1.686257 16
  327.044501 4.834462 48
  378.995168 3.137035 31
  407.001316 35.778864 357
//