ACCESSION: MSBNK-EPA-ENTACT_AGILENT001924
RECORD_TITLE: Disperse Red 82; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-000i-9200000000-22240f93b9486c513341
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  43.017841 29.764431 297
  87.044056 99.999997 999
  87.079099 2.646112 26
  87.091675 1.264317 12
  132.080776 17.62828 176
  144.080776 1.238544 12
  145.088601 8.301419 82
  157.076025 1.238196 12
  159.091675 1.355936 13
  274.121298 1.89769 18
//