ACCESSION: MSBNK-Athens_Univ-AU243703
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-QTOF; MS2; CE: 30 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 2437

CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ)
CH$NAME: 2-Amino-3-methylimidazo[4,5-f]quinoline
CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₀N₄
CH$EXACT_MASS: 198.0905463
CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=CC=C21
CH$IUPAC: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14)
CH$LINK: CAS 76180-96-6
CH$LINK: CHEBI 42725
CH$LINK: PUBCHEM CID:53462
CH$LINK: INCHIKEY ARZWATDYIYAUTA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48285
CH$LINK: COMPTOX DTXSID4020745

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.814 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$FOCUSED_ION: BASE_PEAK 199.0969
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0978
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$SPLASH: splash10-001j-0900000000-e1e1d380006445355681
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0483 C9H6N+ 1 128.0495 -9.17
  130.0514 C8H6N2+ 1 130.0525 -8.67
  130.0636 C9H8N+ 1 130.0651 -12.05
  131.0592 C8H7N2+ 1 131.0604 -9
  142.051 C9H6N2+ 1 142.0525 -10.81
  155.0587 C10H7N2+ 1 155.0604 -10.97
  156.0541 C9H6N3+ 1 156.0556 -9.59
  157.0622 C9H7N3+ 1 157.0634 -7.97
  157.0735 C10H9N2+ 1 157.076 -16.07
  158.0695 C9H8N3+ 1 158.0713 -11.09
  182.0699 C11H8N3+ 1 182.0713 -7.6
  183.0669 C10H7N4+ 1 183.0665 1.94
  184.0733 C10H8N4+ 1 184.0743 -5.53
  185.076 C9[13]CH8N4+ 1 185.0783 -12.06
  199.0968 C11H11N4+ 1 199.0978 -5.19
  200.0996 C10[13]CH11N4+ 1 200.1017 -10.47
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  128.0483 6196 5
  130.0514 9412 8
  130.0636 13044 11
  131.0592 33500 30
  142.051 6920 6
  155.0587 5748 5
  156.0541 21504 19
  157.0622 59992 54
  157.0735 39344 35
  158.0695 40940 37
  182.0699 20940 19
  183.0669 9748 8
  184.0733 1099952 999
  185.076 82508 74
  199.0968 628564 570
  200.0996 64016 58
//