MassBank Record: AU229303



 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
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ACCESSION: AU229303
RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); 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 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: 224.1061964 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.721 min AC$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 225.1128 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$SPLASH: splash10-004i-0090000000-c91d51a52a66810a1406 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 130.064 C9H8N+ 1 130.0651 -8.99 140.048 C10H6N+ 1 140.0495 -10.58 142.0637 C10H8N+ 1 142.0651 -10 143.071 C10H9N+ 1 143.073 -13.68 154.0639 C11H8N+ 1 154.0651 -8.27 157.0746 C10H9N2+ 1 157.076 -9.08 167.059 C11H7N2+ 1 167.0604 -8.18 168.0664 C11H8N2+ 1 168.0682 -10.88 181.0749 C12H9N2+ 1 181.076 -6.04 183.0791 C11H9N3+ 1 183.0791 0.1 183.0898 C12H11N2+ 1 183.0917 -10.43 184.0859 C11H10N3+ 1 184.0869 -5.38 208.0857 C13H10N3+ 1 208.0869 -5.96 209.0817 C12H9N4+ 1 209.0822 -2.19 210.0891 C12H10N4+ 1 210.09 -4.05 211.0922 C11[13]CH10N4+ 1 211.0939 -8.04 225.1131 C13H13N4+ 1 225.1135 -1.8 226.1158 C12[13]CH13N4+ 1 226.1174 -6.78 227.1181 C11[13]C2H13N4+ 1 227.1207 -11.54 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 130.064 10600 6 140.048 21180 12 142.0637 10200 6 143.071 9624 5 154.0639 10596 6 157.0746 31784 18 167.059 23020 13 168.0664 20704 12 181.0749 14272 8 183.0791 19408 11 183.0898 29060 17 184.0859 16744 9 208.0857 29588 17 209.0817 21100 12 210.0891 844120 499 211.0922 94332 55 225.1131 1688840 999 226.1158 279268 165 227.1181 13000 7 //