ACCESSION: MSBNK-EPA-ENTACT_AGILENT000608
RECORD_TITLE: HC Red 3; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-001i-1900000000-efe1ada301f80be362a7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  42.033826 1.071722 10
  45.033491 8.82262 88
  80.049476 1.752544 17
  81.044725 2.145651 21
  91.029075 4.541335 45
  94.05255 1.152007 11
  95.060375 14.482401 144
  106.04987 1.243689 12
  107.057695 3.349695 33
  118.039974 3.434571 34
  119.047799 10.216866 102
  120.055624 1.156469 11
  121.076025 1.074357 10
  122.071274 3.042636 30
  132.06552 1.330323 13
  133.063449 99.999997 999
  134.071274 5.804225 57
  136.050538 8.229906 82
  137.070939 4.435625 44
  145.063449 2.586975 25
  146.068594 2.012295 20
  150.066188 2.968247 29
  153.053278 3.951867 39
  162.066188 1.853113 18
  163.074013 2.981428 29
  164.081838 1.13429 11
  180.076753 1.033579 10
//