ACCESSION: MSBNK-EPA-ENTACT_AGILENT000245
RECORD_TITLE: C.I.Disperse Yellow 42; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I.Disperse Yellow 42
CH$NAME: DTXSID8052148
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₁₅N₃O₄S
CH$EXACT_MASS: 369.0783267199
CH$SMILES: [O-][N+](=O)C1=CC(=CC=C1NC1C=CC=CC=1)S(=O)(=O)NC1C=CC=CC=1
CH$IUPAC: InChI=1S/C18H15N3O4S/c22-21(23)18-13-16(26(24,25)20-15-9-5-2-6-10-15)11-12-17(18)19-14-7-3-1-4-8-14/h1-13,19-20H
CH$LINK: CAS 5124-25-4
CH$LINK: INCHIKEY BBFRYSKTTHYWQZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:21201

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$FOCUSED_ION: PRECURSOR_M/Z 368.0710502682
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-014i-0019000000-a646a9493bc58bcdb67c
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.050573 1.551363 15
  165.058398 1.736019 17
  166.066223 3.230234 32
  197.072037 2.141454 21
  211.051301 2.131547 21
  212.059126 2.269964 22
  273.103337 2.087689 20
  274.111162 9.734264 97
  286.098586 1.09158 10
  321.070322 3.066751 30
  350.060486 1.809193 18
  368.07105 100.000005 999
//