ACCESSION: MSBNK-Eawag-EQ01078004
RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10780
CH$NAME: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine
CH$NAME: Brimonidine
CH$NAME: 5-bromo-N-(4,5-dihydro-1H-imidazol-2-yl)quinoxalin-6-amine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H10BrN5
CH$EXACT_MASS: 291.0119574
CH$SMILES: C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br
CH$IUPAC: InChI=1S/C11H10BrN5/c12-9-7(17-11-15-5-6-16-11)1-2-8-10(9)14-4-3-13-8/h1-4H,5-6H2,(H2,15,16,17)
CH$LINK: CAS 7268-58-8
CH$LINK: CHEBI 3175
CH$LINK: KEGG C07886
CH$LINK: PUBCHEM CID:2435
CH$LINK: INCHIKEY XYLJNLCSTIOKRM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2341
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-319
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.032 min
MS$FOCUSED_ION: BASE_PEAK 292.019
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0192
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03dl-0090000000-30346162e4c197a21b8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0603 C2H7N2+ 1 59.0604 -0.76
  156.056 C9H6N3+ 1 156.0556 2.22
  158.0713 C9H8N3+ 1 158.0713 -0.06
  186.0767 C9H8N5+ 1 186.0774 -3.79
  212.0929 C11H10N5+ 1 212.0931 -0.71
  213.101 C11H11N5+ 1 213.1009 0.41
  248.9769 C9H6BrN4+ 1 248.977 -0.62
  249.9977 C10H9BrN3+ 1 249.9974 1.25
  292.0192 C11H11BrN5+ 1 292.0192 -0.02
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.0603 607158.5 18
  156.056 970063.6 29
  158.0713 1657564.6 50
  186.0767 816941.4 24
  212.0929 32798706 999
  213.101 2582260.8 78
  248.9769 8192355 249
  249.9977 3444769.2 104
  292.0192 26326546 801
//
