ACCESSION: MSBNK-EPA-ENTACT_AGILENT000607
RECORD_TITLE: HC Red 3; ESI-QTOF; MS2; CE: 10; [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 10

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$SPLASH: splash10-001i-0900000000-f4a502034fe0d2da442b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.033491 2.938962 29
  95.060375 7.03933 70
  118.041316 1.42358 14
  119.047799 1.993263 19
  120.055624 1.385159 13
  122.071274 10.203196 101
  132.0682 1.652367 16
  133.039639 1.400208 13
  133.063449 99.999996 999
  134.071274 3.833292 38
  136.050538 16.840083 168
  137.070939 1.552373 15
  138.067531 1.561598 15
  145.063449 2.213406 22
  149.058363 1.180751 11
  150.066188 19.994514 199
  153.053278 1.431392 14
  162.066188 1.235656 12
  163.074013 17.687043 176
  164.081838 2.687352 26
  167.057695 1.377232 13
  180.076753 38.428023 383
  181.084578 1.04628 10
  198.087318 38.827693 387
//