ACCESSION: MSBNK-Athens_Univ-AU229205
RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 4.058 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$SPLASH: splash10-008a-0900000000-9d426104902ed690113d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0486 C8H6N+ 1 116.0495 -7.66
  117.0437 C7H5N2+ 1 117.0447 -8.74
  117.0561 C8H7N+ 1 117.0573 -10.16
  118.0516 C7H6N2+ 1 118.0525 -8.4
  119.0469 C6H5N3+ 1 119.0478 -7.86
  119.059 C7H7N2+ 1 119.0604 -11.53
  128.036 C8H4N2+ 1 128.0369 -7.26
  129.0436 C8H5N2+ 1 129.0447 -8.59
  130.0389 C7H4N3+ 1 130.04 -8.12
  130.0501 C8H6N2+ 1 130.0525 -19.06
  131.0469 C7H5N3+ 1 131.0478 -6.87
  132.0504 C6[13]CH5N3+ 1 132.0517 -9.64
  133.061 C7H7N3+ 1 133.0634 -18.07
  133.0744 C8H9N2+ 1 133.076 -12.25
  142.0513 C9H6N2+ 1 142.0525 -8.93
  143.0589 C9H7N2+ 1 143.0604 -10.55
  144.0541 C8H6N3+ 1 144.0556 -10.4
  145.0621 C8H7N3+ 1 145.0634 -9.47
  146.0697 C8H8N3+ 1 146.0713 -11.03
  147.0733 C7[13]CH8N3+ 1 147.0752 -12.73
  148.0734 C7H8N4+ 1 148.0743 -6.37
  154.038 C9H4N3+ 1 154.04 -13.13
  155.0467 C9H5N3+ 1 155.0478 -6.79
  156.0542 C9H6N3+ 1 156.0556 -8.88
  157.051 C8H5N4+ 1 157.0509 1
  157.0611 C9H7N3+ 1 157.0634 -15.17
  158.0573 C8H6N4+ 1 158.0587 -9.09
  159.0644 C8H7N4+ 1 159.0665 -13.64
  159.0769 C9H9N3+ 1 159.0791 -13.83
  160.0854 C9H10N3+ 1 160.0869 -9.62
  170.0698 C10H8N3+ 1 170.0713 -8.5
  171.0653 C9H7N4+ 1 171.0665 -7.21
  172.0727 C9H8N4+ 1 172.0743 -9.66
  174.0744 C8H8N5+ 1 174.0774 -17.39
  184.0599 C9H6N5+ 1 184.0618 -10.31
  185.081 C10H9N4+ 1 185.0822 -6.11
  187.0958 C10H11N4+ 1 187.0978 -11.06
  195.0652 C11H7N4+ 1 195.0665 -6.89
  197.0809 C11H9N4+ 1 197.0822 -6.21
  198.0762 C10H8N5+ 1 198.0774 -6.37
  199.0842 C10H9N5+ 1 199.0852 -5.44
  200.0868 C9[13]CH9N5+ 1 200.0892 -11.99
  212.0918 C11H10N5+ 1 212.0931 -5.78
  213.0986 C11H11N5+ 1 213.1009 -10.67
  214.1075 C11H12N5+ 1 214.1087 -5.53
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  116.0486 5936 14
  117.0437 6508 15
  117.0561 3076 7
  118.0516 8012 19
  119.0469 3196 7
  119.059 10292 25
  128.036 3296 8
  129.0436 17596 43
  130.0389 28996 71
  130.0501 8520 20
  131.0469 407060 999
  132.0504 31564 77
  133.061 2412 5
  133.0744 4536 11
  142.0513 13020 31
  143.0589 18588 45
  144.0541 33048 81
  145.0621 33444 82
  146.0697 56924 139
  147.0733 5804 14
  148.0734 2592 6
  154.038 2372 5
  155.0467 3260 8
  156.0542 18712 45
  157.051 7940 19
  157.0611 13320 32
  158.0573 14256 34
  159.0644 4516 11
  159.0769 4384 10
  160.0854 11904 29
  170.0698 10528 25
  171.0653 152948 375
  172.0727 122100 299
  174.0744 2924 7
  184.0599 7072 17
  185.081 6480 15
  187.0958 3368 8
  195.0652 3936 9
  197.0809 7384 18
  198.0762 28064 68
  199.0842 152216 373
  200.0868 17380 42
  212.0918 5784 14
  213.0986 2768 6
  214.1075 6272 15
//