ACCESSION: MSBNK-EPA-ENTACT_AGILENT002168
RECORD_TITLE: C.I. Direct Yellow 12; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Direct Yellow 12
CH$NAME: DTXSID5041728
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₂₈N₄O₈S₂
CH$EXACT_MASS: 636.1348553612
CH$SMILES: CCOC1C=CC(=CC=1)/N=N/C1C=C(C(/C=C/C2=CC=C(C=C2S(O)(=O)=O)/N=N/C2C=CC(=CC=2)OCC)=CC=1)S(O)(=O)=O
CH$IUPAC: InChI=1S/C30H28N4O8S2/c1-3-41-27-15-11-23(12-16-27)31-33-25-9-7-21(29(19-25)43(35,36)37)5-6-22-8-10-26(20-30(22)44(38,39)40)34-32-24-13-17-28(18-14-24)42-4-2/h5-20H,3-4H2,1-2H3,(H,35,36,37)(H,38,39,40)/b6-5+,33-31+,34-32+
CH$LINK: CAS 2870-32-8
CH$LINK: INCHIKEY AVERNFJXXRIVQN-NLXQZVPMSA-N
CH$LINK: PUBCHEM CID:17880

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 637.1421318129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0000009000-6d4686b244b2e000c8ca
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  121.064791 2.864339 28
  149.070939 1.179188 11
  487.059448 1.622279 16
  520.155025 1.10035 10
  637.142132 100.000003 999
//