ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID1020801

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//