MassBank Record: UA000604



 MeIQX; 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: UA000604
RECORD_TITLE: MeIQX; 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 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: 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$FOCUSED_ION: BASE_PEAK 212.0942 MS$FOCUSED_ION: PRECURSOR_M/Z 212.0942 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Manual extraction from Xcalibur
PK$SPLASH: splash10-0002-0900000000-03d709fe2574ca7fec31 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 197.0702 317116.0 999 //