ACCESSION: MSBNK-Athens_Univ-AU229304
RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 5.687 min
AC$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 225.1132
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$SPLASH: splash10-03di-0390000000-e3b7081e2225b54fa819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0534 C9H7+ 1 115.0542 -6.94
127.0533 C10H7+ 1 127.0542 -7.68
128.0486 C9H6N+ 1 128.0495 -6.9
130.0641 C9H8N+ 1 130.0651 -7.65
140.0484 C10H6N+ 1 140.0495 -7.81
141.0557 C10H7N+ 1 141.0573 -11.04
142.0637 C10H8N+ 1 142.0651 -9.78
143.0713 C10H9N+ 1 143.073 -11.63
147.0653 C7H7N4+ 1 147.0665 -8.22
154.0639 C11H8N+ 1 154.0651 -8.22
155.0593 C10H7N2+ 1 155.0604 -7.12
156.0663 C10H8N2+ 1 156.0682 -12.14
156.079 C11H10N+ 1 156.0808 -11.49
157.075 C10H9N2+ 1 157.076 -6.7
158.0802 C9[13]CH9N2+ 1 158.0799 1.5
167.0591 C11H7N2+ 1 167.0604 -7.47
168.0671 C11H8N2+ 1 168.0682 -6.43
169.0741 C11H9N2+ 1 169.076 -11.49
170.0812 C11H10N2+ 1 170.0838 -15.82
181.0747 C12H9N2+ 1 181.076 -7.5
182.0703 C11H8N3+ 1 182.0713 -5.37
183.0783 C11H9N3+ 1 183.0791 -4.57
184.0841 C11H10N3+ 1 184.0869 -15.52
193.0621 C12H7N3+ 1 193.0634 -6.93
198.1016 C12H12N3+ 1 198.1026 -4.98
208.086 C13H10N3+ 1 208.0869 -4.43
209.0817 C12H9N4+ 1 209.0822 -2.2
210.0896 C12H10N4+ 1 210.09 -2.12
211.0924 C11[13]CH10N4+ 1 211.0939 -7
212.0952 C10[13]C2H10N4+ 1 212.0973 -9.72
223.097 C13H11N4+ 1 223.0978 -3.65
225.1132 C13H13N4+ 1 225.1135 -1.17
226.1162 C12[13]CH13N4+ 1 226.1174 -5.22
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
115.0534 20220 14
127.0533 9732 6
128.0486 7640 5
130.0641 40848 28
140.0484 75916 53
141.0557 34948 24
142.0637 22232 15
143.0713 20652 14
147.0653 12052 8
154.0639 29280 20
155.0593 37892 26
156.0663 18968 13
156.079 12324 8
157.075 45556 32
158.0802 7768 5
167.0591 45092 31
168.0671 106504 75
169.0741 35116 24
170.0812 8968 6
181.0747 18572 13
182.0703 28804 20
183.0783 98176 69
184.0841 21144 14
193.0621 7408 5
198.1016 7236 5
208.086 20700 14
209.0817 93608 66
210.0896 1413752 999
211.0924 146852 103
212.0952 7368 5
223.097 7620 5
225.1132 313240 221
226.1162 50832 35
//
