MassBank Record: UA000901



 PHIP; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA000901
RECORD_TITLE: PHIP; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 9

CH$NAME: PHIP CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H12N4 CH$EXACT_MASS: 224.1062 CH$SMILES: Cn1c2c(ncc(c2)c2ccccc2)nc1N 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 105650-23-5 CH$LINK: KEGG C16038 CH$LINK: PUBCHEM CID:1530 CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1476
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME N/A AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME N/A min AC$CHROMATOGRAPHY: SOLVENT A methanol AC$CHROMATOGRAPHY: SOLVENT B N/A
MS$FOCUSED_ION: BASE_PEAK 225.1135 MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3
PK$SPLASH: splash10-004i-0090000000-19ebcab9e92cf28fe665 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 140.0495 C10H6N+ 1 140.0495 -0.11 142.065 C10H8N+ 1 142.0651 -0.81 143.0729 C10H9N+ 1 143.073 -0.63 147.0664 C7H7N4+ 1 147.0665 -0.56 157.076 C10H9N2+ 1 157.076 -0.41 167.0603 C11H7N2+ 1 167.0604 -0.33 181.076 C12H9N2+ 1 181.076 0.03 183.0916 C12H11N2+ 1 183.0917 -0.14 184.0869 C11H10N3+ 1 184.0869 -0.18 198.1025 C12H12N3+ 1 198.1026 -0.57 208.0869 C13H10N3+ 1 208.0869 -0.21 210.0899 C12H10N4+ 1 210.09 -0.42 225.1134 C13H13N4+ 1 225.1135 -0.37 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 140.0495 94995.9 1 142.065 69850 1 143.0729 70262.8 1 147.0664 165299.3 3 157.076 255500 4 167.0603 352147.3 6 181.076 212015.7 4 183.0916 337191.3 6 184.0869 307677.6 5 198.1025 127555.3 2 208.0869 1013618.3 19 210.0899 5599981.7 108 225.1134 51609171.7 999 //