ACCESSION: MSBNK-EPA-ENTACT_AGILENT000041
RECORD_TITLE: C.I. Pigment Red 22; ESI-QTOF; MS2; CE: 20; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: C.I. Pigment Red 22
CH$NAME: DTXSID1052329
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₁₈N₄O₄
CH$EXACT_MASS: 426.132805093
CH$SMILES: CC1=CC=C(C=C1/N=N/C1=C(O)C(=CC2=CC=CC=C21)C(=O)NC1C=CC=CC=1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C24H18N4O4/c1-15-11-12-18(28(31)32)14-21(15)26-27-22-19-10-6-5-7-16(19)13-20(23(22)29)24(30)25-17-8-3-2-4-9-17/h2-14,29H,1H3,(H,25,30)/b27-26+
CH$LINK: CAS 6448-95-9
CH$LINK: INCHIKEY XYZMEPHFXJHGIX-CYYJNZCTSA-N
CH$LINK: PUBCHEM CID:57273426

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$FOCUSED_ION: PRECURSOR_M/Z 425.1255286413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-004r-0151900000-c21bc0ae7543ae76bd67
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  41.998537 1.65667 16
  45.993452 7.405987 73
  107.037662 2.108581 21
  136.040402 1.319246 13
  137.035651 6.992709 69
  143.050238 1.689384 16
  162.0309 1.714772 17
  168.045487 8.836508 88
  231.081539 1.632804 16
  257.072037 5.224397 52
  258.079862 1.441808 14
  261.070974 1.760984 17
  262.087352 3.633275 36
  276.090426 1.18116 11
  278.082267 5.466211 54
  287.082601 9.797944 97
  288.07785 51.360616 513
  306.088415 2.735712 27
  314.057115 1.522321 15
  396.111556 1.336503 13
  397.119381 14.564176 145
  398.11463 1.424973 14
  407.114964 33.756293 337
  425.125529 99.999999 999
//