MassBank Record: AU243702



 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU243702
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$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 3.849 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$FOCUSED_ION: BASE_PEAK 199.0969 MS$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: splash10-0002-0900000000-bfc552d215bee6f9c1ad PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 157.0743 C10H9N2+ 1 157.076 -11.23 158.0696 C9H8N3+ 1 158.0713 -10.52 184.0733 C10H8N4+ 1 184.0743 -5.53 185.076 C9[13]CH8N4+ 1 185.0783 -12.15 199.097 C11H11N4+ 1 199.0978 -4.2 200.1 C10[13]CH11N4+ 1 200.1017 -8.8 201.103 C9[13]C2H11N4+ 1 201.1051 -10.48 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 157.0743 10648 6 158.0696 15616 9 184.0733 163392 98 185.076 18292 11 199.097 1651648 999 200.1 165584 100 201.103 8800 5 //