ACCESSION: MSBNK-EPA-ENTACT_AGILENT000609
RECORD_TITLE: HC Red 3; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: HC Red 3
CH$NAME: DTXSID2021236
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₁N₃O₃
CH$EXACT_MASS: 197.08004124
CH$SMILES: NC1=CC(=C(C=C1)NCCO)[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H11N3O3/c9-6-1-2-7(10-3-4-12)8(5-6)11(13)14/h1-2,5,10,12H,3-4,9H2
CH$LINK: CAS 2871-01-4
CH$LINK: INCHIKEY GZGZVOLBULPDFD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3465817

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$FOCUSED_ION: PRECURSOR_M/Z 198.0873176917
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-001i-9800000000-8adc77b4e41bde5525ab
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  31.017841 1.208481 12
  39.022927 1.623084 16
  41.026001 4.716304 47
  41.038577 4.131713 41
  42.033826 1.935808 19
  45.033491 25.40778 253
  50.015101 1.059643 10
  51.022927 2.254819 22
  52.018175 4.907594 49
  52.030752 7.626847 76
  53.038577 1.014463 10
  54.033826 6.592582 65
  63.022927 2.047823 20
  64.018175 5.12804 51
  64.030752 2.561663 25
  65.026001 1.820704 18
  65.038577 4.364545 43
  66.033826 4.781921 47
  66.046402 1.777722 17
  67.029075 1.694968 16
  67.041651 5.016474 50
  68.0369 4.919676 49
  68.049476 2.988022 29
  76.018175 1.196562 11
  77.026001 1.598263 15
  77.034554 1.45116 14
  78.033826 4.377294 43
  78.042379 1.681188 16
  79.026394 5.635814 56
  79.041651 33.84946 338
  79.06278 1.398081 13
  80.0369 3.156691 31
  80.049476 36.277426 362
  81.044725 1.022577 10
  81.057301 4.755903 47
  82.05255 2.768375 27
  82.062446 1.264931 12
  90.033826 3.477823 34
  91.029075 9.189202 91
  91.038971 5.542926 55
  92.0369 15.321624 153
  93.042045 3.790723 37
  93.057301 8.741026 87
  94.065126 5.749779 57
  95.060375 20.502742 204
  103.026394 1.335375 13
  105.044725 21.271062 212
  106.05255 27.592718 275
  107.060375 26.264185 262
  108.0682 3.341772 33
  109.048193 1.526404 15
  116.049476 3.008559 30
  117.044725 4.741853 47
  117.057301 2.324249 23
  118.037293 2.050932 20
  118.05255 5.622146 56
  119.047799 9.907231 98
  119.060375 7.844711 78
  120.04439 1.34344 13
  121.076025 3.351117 33
  131.060375 1.490214 14
  132.055624 10.095659 100
  133.039639 1.154398 11
  133.063449 100.000003 999
  134.071274 14.811629 147
  137.070939 6.140288 61
  144.055624 2.753906 27
  145.063449 1.399843 13
  146.071274 1.670657 16
  162.066188 1.409466 14
//