ACCESSION: MSBNK-Eawag-EQ01078005
RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-03di-0390000000-d85cd0da8f8be09a4fd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0526 C8H6N2+ 1 130.0525 0.21
  142.0396 C8H4N3+ 1 142.04 -2.71
  143.0606 C9H7N2+ 1 143.0604 1.28
  144.0554 C8H6N3+ 1 144.0556 -1.85
  156.0555 C9H6N3+ 1 156.0556 -0.91
  158.0713 C9H8N3+ 1 158.0713 0.04
  171.0659 C9H7N4+ 1 171.0665 -3.53
  183.0666 C10H7N4+ 1 183.0665 0.53
  212.0928 C11H10N5+ 1 212.0931 -1.28
  213.1007 C11H11N5+ 1 213.1009 -1.09
  248.9769 C9H6BrN4+ 1 248.977 -0.74
  292.0188 C11H11BrN5+ 1 292.0192 -1.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  130.0526 545430.9 24
  142.0396 401452.7 17
  143.0606 369807.6 16
  144.0554 1019482.7 45
  156.0555 2628714.8 117
  158.0713 2702207.2 121
  171.0659 2327066 104
  183.0666 618675.5 27
  212.0928 22291398 999
  213.1007 673845.8 30
  248.9769 5583859 250
  292.0188 2267371 101
//
