MassBank Record: UA000603



 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: UA000603
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 POSITIVE 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$FOCUSED_ION: BASE_PEAK 214.1087 MS$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$SPLASH: splash10-006t-0910000000-90504cc9714205cd22e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 146.0709 C8H8N3+ 1 146.0713 -2.56 156.0553 C9H6N3+ 1 156.0556 -1.95 158.071 C9H8N3+ 1 158.0713 -1.79 160.0866 C9H10N3+ 1 160.0869 -2.27 161.0818 C8H9N4+ 1 161.0822 -2.25 170.0708 C10H8N3+ 1 170.0713 -2.84 172.0866 C10H10N3+ 1 172.0869 -2.06 173.0818 C9H9N4+ 1 173.0822 -2.21 185.0817 C10H9N4+ 1 185.0822 -2.28 186.0894 C10H10N4+ 1 186.09 -3.37 187.0974 C10H11N4+ 1 187.0978 -2.47 188.0925 C9H10N5+ 1 188.0931 -2.83 197.0817 C11H9N4+ 1 197.0822 -2.55 198.0773 C10H8N5+ 1 198.0774 -0.66 198.0896 C11H10N4+ 1 198.09 -2.06 199.0847 C10H9N5+ 1 199.0852 -2.65 212.0925 C11H10N5+ 1 212.0931 -2.93 214.108 C11H12N5+ 1 214.1087 -3.37 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 146.0709 31128.9 59 156.0553 9947.4 18 158.071 1886.1 3 160.0866 7316.7 13 161.0818 5802.6 11 170.0708 4806.3 9 172.0866 73732 140 173.0818 452661.7 863 185.0817 8412.8 16 186.0894 2254 4 187.0974 163381.8 311 188.0925 11222.8 21 197.0817 182858.6 348 198.0773 3056.3 5 198.0896 12802 24 199.0847 523906.4 999 212.0925 2089.9 3 214.108 195678.8 373 //