ACCESSION: MSBNK-Athens_Univ-AU229206
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.8 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2292

CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx)
CH$NAME: MeIQx
CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₁N₅
CH$EXACT_MASS: 213.10144535
CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21
CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15)
CH$LINK: CAS 77500-04-0
CH$LINK: CHEBI 76604
CH$LINK: KEGG C19255
CH$LINK: PUBCHEM CID:62275
CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 56076
CH$LINK: COMPTOX DTXSID1020801

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.5-27.8 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.024 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.108
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0390000000-3fb15c08cf22a9d78ce3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0465 C7H5N3+ 1 131.0478 -9.68
  146.0703 C8H8N3+ 1 146.0713 -6.71
  156.054 C9H6N3+ 1 156.0556 -10.17
  160.0857 C9H10N3+ 1 160.0869 -7.41
  172.0736 C9H8N4+ 1 172.0743 -4.32
  172.0852 C10H10N3+ 1 172.0869 -10.12
  173.0813 C9H9N4+ 1 173.0822 -4.89
  174.0831 C8[13]CH9N4+ 1 174.0861 -17.1
  187.0967 C10H11N4+ 1 187.0978 -6.21
  197.0811 C11H9N4+ 1 197.0822 -5.65
  199.0846 C10H9N5+ 1 199.0852 -3.37
  200.0873 C9[13]CH9N5+ 1 200.0892 -9.03
  214.1085 C11H12N5+ 1 214.1087 -1.23
  215.1112 C10[13]CH12N5+ 1 215.1126 -6.54
  216.1136 C9[13]C2H12N5+ 1 216.116 -10.97
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  131.0465 6280 5
  146.0703 32000 26
  156.054 8760 7
  160.0857 8032 6
  172.0736 10724 8
  172.0852 28200 23
  173.0813 96000 79
  174.0831 8140 6
  187.0967 33056 27
  197.0811 25452 21
  199.0846 289668 239
  200.0873 25400 20
  214.1085 1208628 999
  215.1112 187052 154
  216.1136 8640 7
//