MassBank Record: AU243704



 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: AU243704
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); 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 2437

CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo[4,5-f]quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H10N4 CH$EXACT_MASS: 198.0905463 CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=CC=C21 CH$IUPAC: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) CH$LINK: CAS 76180-96-6 CH$LINK: CHEBI 42725 CH$LINK: PUBCHEM CID:53462 CH$LINK: INCHIKEY ARZWATDYIYAUTA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 48285 CH$LINK: COMPTOX DTXSID4020745
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 3.831 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$FOCUSED_ION: BASE_PEAK 199.097 MS$FOCUSED_ION: PRECURSOR_M/Z 199.0978 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: splash10-001i-0900000000-82165e97ffb166d44aa1 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 128.0483 C9H6N+ 1 128.0495 -9.37 129.0434 C8H5N2+ 1 129.0447 -10.18 129.0554 C9H7N+ 1 129.0573 -14.55 130.0513 C8H6N2+ 1 130.0525 -9.41 130.0629 C9H8N+ 1 130.0651 -16.92 131.059 C8H7N2+ 1 131.0604 -10.26 142.0512 C9H6N2+ 1 142.0525 -9.3 143.0579 C9H7N2+ 1 143.0604 -17.39 145.0741 C9H9N2+ 1 145.076 -13.03 155.0594 C10H7N2+ 1 155.0604 -6.31 156.0546 C9H6N3+ 1 156.0556 -6.56 157.0622 C9H7N3+ 1 157.0634 -7.73 158.0671 C8[13]CH7N3+ 1 158.0674 -1.3 170.0697 C10H8N3+ 1 170.0713 -9.15 182.0699 C11H8N3+ 1 182.0713 -7.36 183.0655 C10H7N4+ 1 183.0665 -5.66 184.0735 C10H8N4+ 1 184.0743 -4.6 185.0764 C9[13]CH8N4+ 1 185.0783 -10.2 197.0807 C11H9N4+ 1 197.0822 -7.36 199.0968 C11H11N4+ 1 199.0978 -5.15 200.0993 C10[13]CH11N4+ 1 200.1017 -11.95 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 128.0483 19652 21 129.0434 16968 18 129.0554 13196 14 130.0513 44208 48 130.0629 17108 18 131.059 38072 41 142.0512 26604 29 143.0579 7580 8 145.0741 5008 5 155.0594 8584 9 156.0546 97848 107 157.0622 257680 283 158.0671 31212 34 170.0697 5360 5 182.0699 11828 13 183.0655 39908 43 184.0735 908592 999 185.0764 70220 77 197.0807 6900 7 199.0968 55996 61 200.0993 7204 7 //