MassBank Record: UA000601



 MeIQX; 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: UA000601
RECORD_TITLE: MeIQX; 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 6

CH$NAME: MeIQX CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H11N5 CH$EXACT_MASS: 213.1014 CH$SMILES: Cc1cnc2ccc3c(c2n1)nc(n3C)N CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) CH$LINK: CAS 77500-04-0 CH$LINK: KEGG C19255 CH$LINK: PUBCHEM CID:62275 CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 56076
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$FOCUSED_ION: BASE_PEAK 214.1087 MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 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$SPLASH: splash10-03di-0390000000-8ed87f2afa42aabd3d50 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 146.0714 C8H8N3+ 1 146.0713 0.66 156.0558 C9H6N3+ 1 156.0556 0.87 160.0871 C9H10N3+ 1 160.0869 0.91 172.0871 C10H10N3+ 1 172.0869 0.97 173.0823 C9H9N4+ 1 173.0822 0.79 185.0824 C10H9N4+ 1 185.0822 1.07 187.0979 C10H11N4+ 1 187.0978 0.63 197.0823 C11H9N4+ 1 197.0822 0.6 198.0902 C11H10N4+ 1 198.09 0.82 199.0853 C10H9N5+ 1 199.0852 0.37 214.1088 C11H12N5+ 1 214.1087 0.27 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 146.0714 457890.4 10 156.0558 112370.8 2 160.0871 86484.8 1 172.0871 634183 14 173.0823 6125669.5 135 185.0824 102938.3 2 187.0979 1803059.6 39 197.0823 1739716.5 38 198.0902 94169 2 199.0853 5313856.4 117 214.1088 45092228.4 999 //