ACCESSION: MSBNK-EPA-ENTACT_AGILENT000042
RECORD_TITLE: C.I. Pigment Red 22; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-05mn-3940000000-3ccea5b6f5f44e200175
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  41.998537 10.95188 109
  45.993452 99.999998 999
  46.017261 1.794592 17
  46.029837 1.048789 10
  80.026763 2.939954 29
  90.034923 2.813076 28
  92.050573 3.855474 38
  104.037997 2.401258 23
  106.042413 16.534779 165
  107.037662 42.436565 423
  114.047499 7.409838 74
  115.055324 3.299647 32
  116.026763 1.03632 10
  117.045822 1.425622 14
  122.024752 5.362581 53
  128.050573 1.966225 19
  132.032911 3.389839 33
  133.040736 15.287642 152
  136.040402 6.513128 65
  137.035651 31.055114 310
  140.050573 5.894588 58
  143.050238 43.488185 434
  157.053312 1.169765 11
  162.0309 8.885246 88
  167.061472 3.182963 31
  168.045487 82.908626 828
  168.094449 1.256824 12
  169.040736 1.388291 13
  184.040402 6.352079 63
  203.074048 1.322615 13
  206.061137 1.114577 11
  215.074048 1.217145 12
  216.081873 1.873967 18
  230.080924 2.469867 24
  231.068962 7.177302 71
  232.076788 25.969277 259
  233.084613 3.519723 35
  240.069297 1.390827 13
  241.077122 4.140802 41
  242.084947 3.668582 36
  245.068014 1.82073 18
  246.075839 1.182706 11
  247.076453 4.858576 48
  256.061531 1.189968 11
  257.072037 20.545716 205
  258.079862 5.872563 58
  259.087687 1.450767 14
  260.071702 8.159829 81
  261.066951 4.207849 42
  262.08601 3.738699 37
  273.062928 1.587945 15
  274.074776 1.09399 10
  275.078578 1.810534 18
  276.090426 4.580836 45
  278.080924 3.329432 33
  279.077516 2.102193 21
  285.066951 1.559486 15
  287.082601 4.805934 48
  288.07785 10.492712 104
  289.061866 1.085896 10
  304.074107 2.85141 28
  306.088415 1.00055 9
  314.057115 1.097111 10
  366.113567 2.670034 26
  378.1248 1.688344 16
  394.119715 1.341576 13
  425.125529 1.155059 11
//