ACCESSION: MSBNK-EPA-ENTACT_AGILENT001385
RECORD_TITLE: C.I. Direct Black 38; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Direct Black 38
CH$NAME: DTXSID7020184
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₄H₂₇N₉O₇S₂
CH$EXACT_MASS: 737.147485744
CH$SMILES: NC1=CC(N)=C(C=C1)/N=N/C1C=CC(=CC=1)C1C=CC(=CC=1)/N=N/C1=C(C=C2C=C(C(/N=N/C3C=CC=CC=3)=C(O)C2=C1N)S(O)(=O)=O)S(O)(=O)=O
CH$IUPAC: InChI=1S/C34H27N9O7S2/c35-22-10-15-27(26(36)18-22)41-38-24-11-6-19(7-12-24)20-8-13-25(14-9-20)40-42-32-28(51(45,46)47)16-21-17-29(52(48,49)50)33(34(44)30(21)31(32)37)43-39-23-4-2-1-3-5-23/h1-18,44H,35-37H2,(H,45,46,47)(H,48,49,50)/b41-38+,42-40+,43-39+
CH$LINK: CAS 1937-37-7
CH$LINK: INCHIKEY ATFARZXNCCWOKJ-MGDYUOCISA-N
CH$LINK: PUBCHEM CID:5359662

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$FOCUSED_ION: PRECURSOR_M/Z 738.1547621957
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0421021900-0dd26b1c1d447f2974b8
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  80.049476 1.133517 11
  93.057301 6.256245 62
  107.060375 25.661969 256
  121.063449 4.687991 46
  122.071274 1.753671 17
  135.066523 8.280779 82
  152.0614 2.685887 26
  168.080124 3.785582 37
  183.091675 1.735812 17
  184.07569 1.009727 10
  274.133874 8.371718 83
  287.129123 2.589378 25
  288.136296 13.651856 136
  302.13937 6.943913 69
  303.147195 6.45081 64
  416.069953 1.560147 15
  443.068276 1.039799 10
  444.076101 1.388089 13
  455.161486 1.11753 11
  484.176801 1.219887 12
  485.181946 1.306445 13
  498.042418 2.773313 27
  502.096837 1.160801 11
  520.108092 4.136559 41
  525.04005 1.199141 11
  526.048566 1.590919 15
  535.118991 1.507822 15
  536.126125 6.426558 64
  564.132273 6.668347 66
  565.139408 9.677793 96
  602.081203 1.029476 10
  618.09859 4.954005 49
  646.104047 3.886818 38
  656.182298 2.440683 24
  658.197948 3.623398 36
  674.192862 2.159371 21
  738.154762 100 999
//