ACCESSION: MSBNK-EPA-ENTACT_AGILENT001388
RECORD_TITLE: C.I. Direct Black 38; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Direct Black 38
CH$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 20

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$SPLASH: splash10-000i-0000000900-a964f64572dbb5150db4
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
288.135611 1.090385 10
738.154762 99.999999 999
//