MassBank Record: AU229306



 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.4 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: AU229306
RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.4 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 2293

CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H12N4 CH$EXACT_MASS: 224.10619638 CH$SMILES: CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) CH$LINK: CAS 106105-17-3 CH$LINK: CHEBI 76290 CH$LINK: KEGG C16038 CH$LINK: PUBCHEM CID:1530 CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1476 CH$LINK: COMPTOX DTXSID3037628
AC$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 18.9-28.4 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$CHROMATOGRAPHY: RETENTION_TIME 5.681 min AC$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 225.1131 MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135 MS$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$SPLASH: splash10-004i-0090000000-8d723da9d1dcca98bab9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 157.0752 C10H9N2+ 1 157.076 -5 167.0593 C11H7N2+ 1 167.0604 -6.18 183.0903 C12H11N2+ 1 183.0917 -7.63 208.0868 C13H10N3+ 1 208.0869 -0.68 210.0895 C12H10N4+ 1 210.09 -2.51 211.0926 C11[13]CH10N4+ 1 211.0939 -6.04 225.1137 C13H13N4+ 1 225.1135 1.1 226.1162 C12[13]CH13N4+ 1 226.1174 -5.16 227.1192 C11[13]C2H13N4+ 1 227.1207 -6.81 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 157.0752 8048 7 167.0593 6500 5 183.0903 8516 7 208.0868 10976 9 210.0895 218000 190 211.0926 22656 19 225.1137 1142504 999 226.1162 230096 201 227.1192 14172 12 //