ACCESSION: MSBNK-EPA-ENTACT_AGILENT002166
RECORD_TITLE: C.I. Direct Yellow 12; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-00di-2900000000-0b05711c7c844313c1b1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  65.038577 4.693354 46
  77.038577 9.553975 95
  91.054227 11.751161 117
  93.033491 8.734973 87
  93.069877 3.171362 31
  103.054227 1.366626 13
  108.04439 2.472161 24
  120.043048 1.81173 18
  121.039639 1.763344 17
  121.064791 99.999997 999
  121.108387 1.800489 17
  136.07569 1.760821 17
  137.083515 1.073225 10
  139.075356 1.267965 12
  149.070939 18.637427 186
  164.062052 1.395854 13
  226.109413 1.453618 14
  239.015475 2.022793 20
  269.07431 2.426705 24
  269.091417 1.380796 13
  285.069877 2.322376 23
  287.087377 1.032999 10
  295.086589 1.412172 14
  296.091734 1.22189 12
  317.058402 1.73249 17
  324.126405 1.468491 14
  360.089368 1.028537 10
  371.084875 3.690703 36
  378.062856 1.077165 10
  386.095774 1.30583 13
  388.087615 1.215819 12
  487.062128 1.931521 19
  493.166593 1.751432 17
  509.16285 2.737867 27
  520.156363 1.287968 12
  537.156422 1.031869 10
  545.128493 1.179709 11
  555.166987 1.48344 14
  573.123408 1.289856 12
  609.110832 3.359207 33
  637.142132 8.057193 80
//