ACCESSION: MSBNK-Athens_Univ-AU229203
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.05
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: 213.1014454
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.065 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$FOCUSED_ION: BASE_PEAK 214.1083
MS$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$SPLASH: splash10-03dj-0970000000-3b14b2bb11ace026110e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  129.0437 C8H5N2+ 1 129.0447 -7.83
  131.0469 C7H5N3+ 1 131.0478 -7.15
  143.0593 C9H7N2+ 1 143.0604 -7.25
  145.075 C9H9N2+ 1 145.076 -6.88
  146.0702 C8H8N3+ 1 146.0713 -7.13
  147.0732 C7[13]CH8N3+ 1 147.0752 -13.47
  156.0545 C9H6N3+ 1 156.0556 -7.45
  157.0609 C9H7N3+ 1 157.0634 -16.4
  158.0577 C8H6N4+ 1 158.0587 -6.27
  160.0856 C9H10N3+ 1 160.0869 -8.01
  170.0703 C10H8N3+ 1 170.0713 -6.01
  171.0655 C9H7N4+ 1 171.0665 -6.08
  172.0733 C9H8N4+ 1 172.0743 -6.04
  172.085 C10H10N3+ 1 172.0869 -11.43
  173.0813 C9H9N4+ 1 173.0822 -5.28
  174.0828 C8[13]CH9N4+ 1 174.0861 -19.07
  187.0969 C10H11N4+ 1 187.0978 -5.12
  188.0989 C9[13]CH11N4+ 1 188.1017 -14.83
  197.0812 C11H9N4+ 1 197.0822 -5.11
  199.0846 C10H9N5+ 1 199.0852 -3.07
  200.0871 C9[13]CH9N5+ 1 200.0892 -10.09
  213.0999 C11H11N5+ 1 213.1009 -4.49
  214.1082 C11H12N5+ 1 214.1087 -2.65
  215.1111 C10[13]CH12N5+ 1 215.1126 -7.22
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  129.0437 7356 5
  131.0469 44916 30
  143.0593 8124 5
  145.075 12800 8
  146.0702 131364 89
  147.0732 11912 8
  156.0545 32224 22
  157.0609 8088 5
  158.0577 8764 6
  160.0856 32388 22
  170.0703 15788 10
  171.0655 22596 15
  172.0733 69136 47
  172.085 79056 54
  173.0813 215120 147
  174.0828 23016 15
  187.0969 83620 57
  188.0989 9972 6
  197.0812 58196 39
  199.0846 1075988 736
  200.0871 93860 64
  213.0999 10028 6
  214.1082 1459012 999
  215.1111 151548 103
//