ACCESSION: MSBNK-UFZ-WANA1391213166PH
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-03dj-0970000000-d23fa4ddb2316ee283d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0523 C4H6N2+ 1 82.0525 -3.02
  104.0493 C7H6N+ 1 104.0495 -2.1
  105.0445 C6H5N2+ 1 105.0447 -1.84
  118.0647 C8H8N+ 1 118.0651 -3.6
  119.0601 C7H7N2+ 1 119.0604 -2.14
  129.0449 C8H5N2+ 1 129.0447 1.26
  131.0477 C7H5N3+ 1 131.0478 -1.06
  131.0603 C8H7N2+ 1 131.0604 -0.27
  143.0604 C9H7N2+ 1 143.0604 0.25
  144.0687 C9H8N2+ 1 144.0682 3.21
  145.0759 C9H9N2+ 1 145.076 -1.03
  146.0711 C8H8N3+ 1 146.0713 -1.42
  156.0555 C9H6N3+ 1 156.0556 -1.11
  158.0587 C8H6N4+ 1 158.0587 -0.22
  158.0713 C9H8N3+ 1 158.0713 0.25
  159.0786 C9H9N3+ 1 159.0791 -3.4
  160.0867 C9H10N3+ 1 160.0869 -1.38
  161.082 C8H9N4+ 1 161.0822 -1.26
  170.0711 C10H8N3+ 1 170.0713 -1
  171.0662 C9H7N4+ 1 171.0665 -1.95
  171.0785 C10H9N3+ 1 171.0791 -3.48
  172.0741 C9H8N4+ 1 172.0743 -1.4
  172.0867 C10H10N3+ 1 172.0869 -1.16
  173.0819 C9H9N4+ 1 173.0822 -1.57
  174.077 C8H8N5+ 1 174.0774 -2.59
  174.0893 C9H10N4+ 1 174.09 -4.19
  185.0819 C10H9N4+ 1 185.0822 -1.44
  187.0976 C10H11N4+ 1 187.0978 -1.34
  197.082 C11H9N4+ 1 197.0822 -0.99
  198.0772 C10H8N5+ 1 198.0774 -1.35
  198.0901 C11H10N4+ 1 198.09 0.41
  199.085 C10H9N5+ 1 199.0852 -1.41
  213.1006 C11H11N5+ 1 213.1009 -1.22
  214.1083 C11H12N5+ 1 214.1087 -1.85
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  82.0523 7489.5 3
  104.0493 6690.4 3
  105.0445 3311.6 1
  118.0647 5123.7 2
  119.0601 2396.2 1
  129.0449 4540.5 2
  131.0477 9587.8 4
  131.0603 3207.4 1
  143.0604 4927.8 2
  144.0687 2591 1
  145.0759 13586.9 6
  146.0711 202956.8 92
  156.0555 45689.7 20
  158.0587 7363.7 3
  158.0713 8525 3
  159.0786 2515.5 1
  160.0867 47991 21
  161.082 2418 1
  170.0711 18104.1 8
  171.0662 5970.4 2
  171.0785 3901.6 1
  172.0741 43108.4 19
  172.0867 162291.3 74
  173.0819 422681.5 193
  174.077 17310.6 7
  174.0893 2821.5 1
  185.0819 12620 5
  187.0976 165376.3 75
  197.082 110900.8 50
  198.0772 3499.8 1
  198.0901 12401 5
  199.085 1164269.1 532
  213.1006 11642.2 5
  214.1083 2184562.5 999
//