ACCESSION: MSBNK-EPA-ENTACT_AGILENT002164
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 635.1275789095
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-002r-5002749000-bae6a45548d69188e064
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  79.957363 68.408712 683
  79.990378 1.242671 12
  80.965188 2.989425 29
  170.004313 1.136283 11
  182.99822 1.950908 19
  261.02136 1.027519 10
  274.030528 1.318326 13
  289.02816 7.508811 75
  303.007425 2.626991 26
  304.064211 1.11834 11
  318.067285 10.220972 102
  337.992428 3.778506 37
  345.055757 1.47497 14
  349.05197 1.097262 10
  365.053626 1.46245 14
  377.05946 1.229616 12
  379.062066 1.119896 11
  391.075801 4.015031 40
  393.054375 2.067892 20
  394.0622 1.374856 13
  394.098586 1.1844 11
  405.088771 1.880138 18
  405.121312 1.142707 11
  406.098586 4.015798 40
  407.068036 2.26735 22
  407.093366 1.086038 10
  422.094191 3.272675 32
  429.007447 1.41515 14
  433.161817 1.337673 13
  442.025815 1.481653 14
  443.03701 1.250209 12
  449.127562 1.276825 12
  457.016966 2.822088 28
  462.171082 1.006715 10
  471.031925 21.578816 215
  485.047575 1.727463 17
  485.090486 4.808148 48
  486.0554 34.632454 345
  486.118966 1.047092 10
  497.117014 1.18056 11
  498.124839 1.142829 11
  513.120443 6.607138 66
  514.128268 9.936308 99
  526.128959 3.45771 34
  541.118729 4.607202 46
  542.126554 8.65371 86
  555.11394 1.027511 10
  555.170764 19.174748 191
  571.165679 1.523423 15
  578.082306 1.07985 10
  606.088454 12.713295 127
  635.127579 99.999997 999
//