ACCESSION: MSBNK-EPA-ENTACT_AGILENT001384
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: PRECURSOR_M/Z 736.1402092923
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-0000000900-062ed0273a4641510c48
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  421.005042 1.239208 12
  631.094245 1.357222 13
  644.089494 2.015322 20
  672.178309 5.512199 55
  736.140209 100.000001 999
//