MassBank Record: UA000904



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

ACCESSION: UA000904
RECORD_TITLE: PHIP; APCI-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: APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$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$FOCUSED_ION: BASE_PEAK 223.0989 MS$FOCUSED_ION: PRECURSOR_M/Z 223.0989 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$SPLASH: splash10-0a4i-0090000000-b8fb35b55ad155cc7927 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0333 C6H3N3- 1 117.0332 0.46 128.0629 C10H8- 1 128.0631 -2.02 208.075 C12H8N4- 1 208.0754 -2.38 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 117.0333 2332.6 8 128.0629 2600.2 9 208.075 264782.3 999 //