ACCESSION: MSBNK-UFZ-WANA139125AF82PH
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0002-0910000000-22baf2fce28fcf9c7e30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0524 C4H6N2+ 1 82.0525 -2.37
  104.0493 C7H6N+ 1 104.0495 -1.44
  105.0445 C6H5N2+ 1 105.0447 -1.84
  117.0445 C7H5N2+ 1 117.0447 -1.78
  118.0649 C8H8N+ 1 118.0651 -2.18
  119.0602 C7H7N2+ 1 119.0604 -1.69
  129.0446 C8H5N2+ 1 129.0447 -0.99
  131.0476 C7H5N3+ 1 131.0478 -1.53
  131.0603 C8H7N2+ 1 131.0604 -0.85
  132.0556 C7H6N3+ 1 132.0556 -0.24
  132.0677 C8H8N2+ 1 132.0682 -3.96
  133.0758 C8H9N2+ 1 133.076 -1.63
  143.0602 C9H7N2+ 1 143.0604 -1.35
  144.0553 C8H6N3+ 1 144.0556 -2.49
  144.0679 C9H8N2+ 1 144.0682 -1.77
  145.0633 C8H7N3+ 1 145.0634 -0.9
  145.0758 C9H9N2+ 1 145.076 -1.45
  146.0711 C8H8N3+ 1 146.0713 -1.42
  156.0554 C9H6N3+ 1 156.0556 -1.2
  157.0632 C9H7N3+ 1 157.0634 -1.88
  158.0585 C8H6N4+ 1 158.0587 -1.38
  158.0711 C9H8N3+ 1 158.0713 -1.39
  159.0661 C8H7N4+ 1 159.0665 -2.81
  159.0789 C9H9N3+ 1 159.0791 -1.2
  160.0867 C9H10N3+ 1 160.0869 -1.48
  161.0823 C8H9N4+ 1 161.0822 0.73
  170.0712 C10H8N3+ 1 170.0713 -0.73
  171.0664 C9H7N4+ 1 171.0665 -0.88
  171.0788 C10H9N3+ 1 171.0791 -1.52
  172.0741 C9H8N4+ 1 172.0743 -1.23
  172.0866 C10H10N3+ 1 172.0869 -1.6
  173.0819 C9H9N4+ 1 173.0822 -1.75
  174.0771 C8H8N5+ 1 174.0774 -1.89
  185.0819 C10H9N4+ 1 185.0822 -1.44
  187.0976 C10H11N4+ 1 187.0978 -1.34
  195.0661 C11H7N4+ 1 195.0665 -2.27
  197.082 C11H9N4+ 1 197.0822 -0.84
  198.0773 C10H8N5+ 1 198.0774 -0.66
  198.09 C11H10N4+ 1 198.09 0.02
  199.0849 C10H9N5+ 1 199.0852 -1.49
  212.0929 C11H10N5+ 1 212.0931 -0.95
  213.1005 C11H11N5+ 1 213.1009 -1.87
  214.1084 C11H12N5+ 1 214.1087 -1.71
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  82.0524 7917.2 7
  104.0493 33842.4 29
  105.0445 35833.6 31
  117.0445 10686.7 9
  118.0649 12316.1 10
  119.0602 22898.2 20
  129.0446 19905.7 17
  131.0476 215120.3 190
  131.0603 11307.1 10
  132.0556 4025.6 3
  132.0677 4676.2 4
  133.0758 12113.3 10
  143.0602 30031.9 26
  144.0553 6059.6 5
  144.0679 13356.2 11
  145.0633 14461.7 12
  145.0758 34906.4 30
  146.0711 276717 245
  156.0554 55143.3 48
  157.0632 15327.8 13
  158.0585 23302 20
  158.0711 11103.8 9
  159.0661 3578.9 3
  159.0789 6274.9 5
  160.0867 69877.5 61
  161.0823 1776 1
  170.0712 35569 31
  171.0664 53671.9 47
  171.0788 10334.9 9
  172.0741 257162.7 227
  172.0866 118659.2 105
  173.0819 170775.1 151
  174.0771 23463.3 20
  185.0819 11694.5 10
  187.0976 70592.2 62
  195.0661 2583.6 2
  197.082 55412.6 49
  198.0773 28302 25
  198.09 11438.1 10
  199.0849 1128167.8 999
  212.0929 7808.6 6
  213.1005 13944.6 12
  214.1084 320147.6 283
//