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MassBank Record: MSBNK-Athens_Univ-AU229204

2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU229204
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.05
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2292

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: 213.1014454
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.081 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 214.1081
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-c89088dd624110bf1406
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.049 C8H6N+ 1 116.0495 -4.51
  117.0436 C7H5N2+ 1 117.0447 -9.58
  118.0513 C7H6N2+ 1 118.0525 -10.73
  119.0593 C7H7N2+ 1 119.0604 -9.09
  129.0435 C8H5N2+ 1 129.0447 -9.38
  130.0386 C7H4N3+ 1 130.04 -10.92
  130.0498 C8H6N2+ 1 130.0525 -21.02
  131.0466 C7H5N3+ 1 131.0478 -9.31
  132.0499 C6[13]CH5N3+ 1 132.0517 -13.84
  133.0747 C8H9N2+ 1 133.076 -9.75
  134.0574 C6H6N4+ 1 134.0587 -9.43
  142.0513 C9H6N2+ 1 142.0525 -8.62
  143.0585 C9H7N2+ 1 143.0604 -13.05
  144.0544 C8H6N3+ 1 144.0556 -8.82
  144.0655 C9H8N2+ 1 144.0682 -18.97
  145.0617 C8H7N3+ 1 145.0634 -11.94
  145.0737 C9H9N2+ 1 145.076 -16.33
  146.0698 C8H8N3+ 1 146.0713 -9.97
  147.0733 C7[13]CH8N3+ 1 147.0752 -12.82
  156.0538 C9H6N3+ 1 156.0556 -11.91
  157.0608 C9H7N3+ 1 157.0634 -16.58
  158.0572 C8H6N4+ 1 158.0587 -9.63
  159.0641 C8H7N4+ 1 159.0665 -15.45
  159.0764 C9H9N3+ 1 159.0791 -16.8
  160.0849 C9H10N3+ 1 160.0869 -12.83
  161.0879 C8[13]CH10N3+ 1 161.0908 -18.48
  170.0693 C10H8N3+ 1 170.0713 -11.48
  171.0649 C9H7N4+ 1 171.0665 -9.55
  172.0728 C9H8N4+ 1 172.0743 -9.1
  173.0795 C9H9N4+ 1 173.0822 -15.19
  174.0778 C8H8N5+ 1 174.0774 2.15
  184.0602 C9H6N5+ 1 184.0618 -8.56
  185.0803 C10H9N4+ 1 185.0822 -10.03
  187.096 C10H11N4+ 1 187.0978 -9.83
  197.0801 C11H9N4+ 1 197.0822 -10.76
  198.076 C10H8N5+ 1 198.0774 -7.31
  199.0841 C10H9N5+ 1 199.0852 -5.92
  200.0868 C9[13]CH9N5+ 1 200.0892 -11.78
  212.0916 C11H10N5+ 1 212.0931 -7.02
  213.0983 C11H11N5+ 1 213.1009 -11.96
  214.1074 C11H12N5+ 1 214.1087 -6.33
  215.1103 C10[13]CH12N5+ 1 215.1126 -10.61
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  116.049 3356 5
  117.0436 3772 5
  118.0513 3984 5
  119.0593 8620 12
  129.0435 16064 23
  130.0386 8008 11
  130.0498 5048 7
  131.0466 240216 358
  132.0499 16988 25
  133.0747 6556 9
  134.0574 3368 5
  142.0513 6352 9
  143.0585 20816 31
  144.0544 12464 18
  144.0655 8048 12
  145.0617 19264 28
  145.0737 16064 23
  146.0698 120660 180
  147.0733 11424 17
  156.0538 27640 41
  157.0608 14760 22
  158.0572 17988 26
  159.0641 5128 7
  159.0764 5104 7
  160.0849 29828 44
  161.0879 3828 5
  170.0693 18612 27
  171.0649 85888 128
  172.0728 179284 267
  173.0795 67932 101
  174.0778 9948 14
  184.0602 6220 9
  185.0803 7644 11
  187.096 21080 31
  197.0801 21532 32
  198.076 30684 45
  199.0841 669060 999
  200.0868 65872 98
  212.0916 6460 9
  213.0983 7168 10
  214.1074 88824 132
  215.1103 12944 19
//

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