ACCESSION: MSBNK-EPA-ENTACT_AGILENT001923
RECORD_TITLE: Disperse Red 82; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Disperse Red 82
CH$NAME: DTXSID6044642
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₁N₅O₆
CH$EXACT_MASS: 439.1491834407
CH$SMILES: CC(=O)OCCN(CCOC(C)=O)C1C=CC(=CC=1)/N=N/C1=CC=C(C=C1C#N)[N+]([O-])=O
CH$IUPAC: InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3/b24-23+
CH$LINK: CAS 30124-94-8
CH$LINK: INCHIKEY GRMDKKJYMUDEJO-WCWDXBQESA-N
CH$LINK: PUBCHEM CID:121639

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$FOCUSED_ION: PRECURSOR_M/Z 440.1564598924
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000i-9002200000-2acea79a24b46b6a8624
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  43.017841 2.833357 28
  87.044056 100.000002 999
  87.079099 2.935114 29
  87.091675 1.399292 13
  132.080776 4.825815 48
  145.088601 2.682748 26
  205.108387 1.096637 10
  320.114201 7.205052 71
  338.124766 1.940428 19
  380.135331 14.323252 143
  398.145895 3.435782 34
  440.15646 31.991421 319
//