ACCESSION: MSBNK-Eawag-EQ01078006
RECORD_TITLE: 5-Bromo-N-(4,5-dihydro-1H-imidazol-2-yl)-6-Quinoxalinamine; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-08fr-0960000000-36b02d2fc6796d71cf29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0372 C8H4N2+ 1 128.0369 2.04
  131.0601 C8H7N2+ 1 131.0604 -2.2
  142.0395 C8H4N3+ 1 142.04 -3.03
  143.0476 C8H5N3+ 1 143.0478 -1.15
  143.0609 C9H7N2+ 1 143.0604 3.63
  144.0558 C8H6N3+ 1 144.0556 1.54
  156.0554 C9H6N3+ 1 156.0556 -1.3
  157.0509 C8H5N4+ 1 157.0509 0.22
  158.071 C9H8N3+ 1 158.0713 -1.6
  159.0661 C8H7N4+ 1 159.0665 -2.79
  170.0585 C9H6N4+ 1 170.0587 -0.88
  171.0662 C9H7N4+ 1 171.0665 -1.65
  183.066 C10H7N4+ 1 183.0665 -2.72
  186.078 C9H8N5+ 1 186.0774 3.34
  212.0929 C11H10N5+ 1 212.0931 -0.71
  248.9768 C9H6BrN4+ 1 248.977 -0.98
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  128.0372 636468.9 49
  131.0601 1018642.4 78
  142.0395 1297760.9 100
  143.0476 1222569.2 94
  143.0609 680500 52
  144.0558 1540241.1 118
  156.0554 4248125.5 327
  157.0509 557446.6 43
  158.071 2431903.5 187
  159.0661 295173.5 22
  170.0585 1650454.5 127
  171.0662 2050970.9 158
  183.066 1377041.1 106
  186.078 1267264.1 97
  212.0929 12942315 999
  248.9768 2718841.5 209
//
