ACCESSION: MSBNK-UFZ-WANA1391237762PH
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx)
CH$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: 213.101445352
CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21
CH$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: CHEBI 76604
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: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.867 min

MS$FOCUSED_ION: BASE_PEAK 136.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10408160
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 3.11.2

PK$SPLASH: splash10-01ot-0920000000-7040f490332f8b36a564
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0523 C4H6N2+ 1 82.0525 -2.74
  104.0493 C7H6N+ 1 104.0495 -1.44
  105.0445 C6H5N2+ 1 105.0447 -2.06
  117.0446 C7H5N2+ 1 117.0447 -1.19
  118.0649 C8H8N+ 1 118.0651 -1.72
  119.0602 C7H7N2+ 1 119.0604 -1.43
  129.0445 C8H5N2+ 1 129.0447 -1.58
  131.0476 C7H5N3+ 1 131.0478 -1.53
  131.0601 C8H7N2+ 1 131.0604 -1.78
  132.0557 C7H6N3+ 1 132.0556 0.22
  132.0678 C8H8N2+ 1 132.0682 -3.15
  133.0758 C8H9N2+ 1 133.076 -1.75
  143.0602 C9H7N2+ 1 143.0604 -1.25
  144.0556 C8H6N3+ 1 144.0556 -0.38
  144.0681 C9H8N2+ 1 144.0682 -1.03
  145.063 C8H7N3+ 1 145.0634 -3.32
  145.0759 C9H9N2+ 1 145.076 -1.13
  146.0711 C8H8N3+ 1 146.0713 -1.42
  156.0554 C9H6N3+ 1 156.0556 -1.4
  157.0633 C9H7N3+ 1 157.0634 -1.11
  158.0584 C8H6N4+ 1 158.0587 -1.76
  158.0712 C9H8N3+ 1 158.0713 -0.43
  159.0665 C8H7N4+ 1 159.0665 -0.22
  159.0787 C9H9N3+ 1 159.0791 -2.54
  160.0867 C9H10N3+ 1 160.0869 -1.48
  161.0824 C8H9N4+ 1 161.0822 1.68
  170.0711 C10H8N3+ 1 170.0713 -1
  171.0664 C9H7N4+ 1 171.0665 -0.88
  171.0788 C10H9N3+ 1 171.0791 -1.52
  172.0742 C9H8N4+ 1 172.0743 -1.14
  172.0867 C10H10N3+ 1 172.0869 -1.33
  173.0819 C9H9N4+ 1 173.0822 -1.75
  174.0771 C8H8N5+ 1 174.0774 -1.63
  185.0818 C10H9N4+ 1 185.0822 -2.02
  187.0976 C10H11N4+ 1 187.0978 -1.42
  188.0929 C9H10N5+ 1 188.0931 -0.82
  195.0657 C11H7N4+ 1 195.0665 -4.38
  197.082 C11H9N4+ 1 197.0822 -0.84
  198.0771 C10H8N5+ 1 198.0774 -1.43
  198.0899 C11H10N4+ 1 198.09 -0.67
  199.0849 C10H9N5+ 1 199.0852 -1.49
  212.0923 C11H10N5+ 1 212.0931 -3.61
  213.1008 C11H11N5+ 1 213.1009 -0.36
  214.1083 C11H12N5+ 1 214.1087 -1.78
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  82.0523 8709.2 6
  104.0493 20693.9 14
  105.0445 17323.6 12
  117.0446 4169.6 2
  118.0649 7909.2 5
  119.0602 11304.8 8
  129.0445 12514.6 8
  131.0476 70948.9 50
  131.0601 7782.3 5
  132.0557 4697.4 3
  132.0678 2855.6 2
  133.0758 4608.1 3
  143.0602 16171 11
  144.0556 2617.4 1
  144.0681 7963.9 5
  145.063 3648.1 2
  145.0759 32022.8 22
  146.0711 280618.8 201
  156.0554 58677.3 42
  157.0633 8338 5
  158.0584 14347.6 10
  158.0712 13589.7 9
  159.0665 1725.1 1
  159.0787 5798.8 4
  160.0867 74677.1 53
  161.0824 4768.3 3
  170.0711 32118.8 23
  171.0664 20932.8 15
  171.0788 5214 3
  172.0742 143740 103
  172.0867 173835.7 124
  173.0819 325353.8 233
  174.0771 27281.2 19
  185.0818 9995.9 7
  187.0976 136672.9 98
  188.0929 3139.2 2
  195.0657 1787 1
  197.082 92331.6 66
  198.0771 14999.6 10
  198.0899 14784.2 10
  199.0849 1392600.2 999
  212.0923 5560.7 3
  213.1008 17283.3 12
  214.1083 937939.7 672
//