ACCESSION: MSBNK-Athens_Univ-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
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