MassBank Record: AU229204



 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: AU229204
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 4.081 min AC$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 214.1081 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$SPLASH: splash10-0002-0900000000-c89088dd624110bf1406 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.049 C8H6N+ 1 116.0495 -4.51 117.0436 C7H5N2+ 1 117.0447 -9.58 118.0513 C7H6N2+ 1 118.0525 -10.73 119.0593 C7H7N2+ 1 119.0604 -9.09 129.0435 C8H5N2+ 1 129.0447 -9.38 130.0386 C7H4N3+ 1 130.04 -10.92 130.0498 C8H6N2+ 1 130.0525 -21.02 131.0466 C7H5N3+ 1 131.0478 -9.31 132.0499 C6[13]CH5N3+ 1 132.0517 -13.84 133.0747 C8H9N2+ 1 133.076 -9.75 134.0574 C6H6N4+ 1 134.0587 -9.43 142.0513 C9H6N2+ 1 142.0525 -8.62 143.0585 C9H7N2+ 1 143.0604 -13.05 144.0544 C8H6N3+ 1 144.0556 -8.82 144.0655 C9H8N2+ 1 144.0682 -18.97 145.0617 C8H7N3+ 1 145.0634 -11.94 145.0737 C9H9N2+ 1 145.076 -16.33 146.0698 C8H8N3+ 1 146.0713 -9.97 147.0733 C7[13]CH8N3+ 1 147.0752 -12.82 156.0538 C9H6N3+ 1 156.0556 -11.91 157.0608 C9H7N3+ 1 157.0634 -16.58 158.0572 C8H6N4+ 1 158.0587 -9.63 159.0641 C8H7N4+ 1 159.0665 -15.45 159.0764 C9H9N3+ 1 159.0791 -16.8 160.0849 C9H10N3+ 1 160.0869 -12.83 161.0879 C8[13]CH10N3+ 1 161.0908 -18.48 170.0693 C10H8N3+ 1 170.0713 -11.48 171.0649 C9H7N4+ 1 171.0665 -9.55 172.0728 C9H8N4+ 1 172.0743 -9.1 173.0795 C9H9N4+ 1 173.0822 -15.19 174.0778 C8H8N5+ 1 174.0774 2.15 184.0602 C9H6N5+ 1 184.0618 -8.56 185.0803 C10H9N4+ 1 185.0822 -10.03 187.096 C10H11N4+ 1 187.0978 -9.83 197.0801 C11H9N4+ 1 197.0822 -10.76 198.076 C10H8N5+ 1 198.0774 -7.31 199.0841 C10H9N5+ 1 199.0852 -5.92 200.0868 C9[13]CH9N5+ 1 200.0892 -11.78 212.0916 C11H10N5+ 1 212.0931 -7.02 213.0983 C11H11N5+ 1 213.1009 -11.96 214.1074 C11H12N5+ 1 214.1087 -6.33 215.1103 C10[13]CH12N5+ 1 215.1126 -10.61 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 116.049 3356 5 117.0436 3772 5 118.0513 3984 5 119.0593 8620 12 129.0435 16064 23 130.0386 8008 11 130.0498 5048 7 131.0466 240216 358 132.0499 16988 25 133.0747 6556 9 134.0574 3368 5 142.0513 6352 9 143.0585 20816 31 144.0544 12464 18 144.0655 8048 12 145.0617 19264 28 145.0737 16064 23 146.0698 120660 180 147.0733 11424 17 156.0538 27640 41 157.0608 14760 22 158.0572 17988 26 159.0641 5128 7 159.0764 5104 7 160.0849 29828 44 161.0879 3828 5 170.0693 18612 27 171.0649 85888 128 172.0728 179284 267 173.0795 67932 101 174.0778 9948 14 184.0602 6220 9 185.0803 7644 11 187.096 21080 31 197.0801 21532 32 198.076 30684 45 199.0841 669060 999 200.0868 65872 98 212.0916 6460 9 213.0983 7168 10 214.1074 88824 132 215.1103 12944 19 //