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

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
//