ACCESSION: MSBNK-Athens_Univ-AU243706
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-QTOF; MS2; CE: Ramp 18.0-27.0 eV; R=35000; [M+H]+
DATE: 2019.04.08
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: 198.09054632
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.0-27.0 eV
AC$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 3.773 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$FOCUSED_ION: BASE_PEAK 199.097
MS$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$SPLASH: splash10-0002-0900000000-f4467bac51581120470a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  131.0595 C8H7N2+ 1 131.0604 -6.73
  157.0619 C9H7N3+ 1 157.0634 -9.56
  157.0746 C10H9N2+ 1 157.076 -8.86
  158.0701 C9H8N3+ 1 158.0713 -7.11
  182.0704 C11H8N3+ 1 182.0713 -4.56
  184.0735 C10H8N4+ 1 184.0743 -4.34
  185.0763 C9[13]CH8N4+ 1 185.0783 -10.63
  199.097 C11H11N4+ 1 199.0978 -4.23
  200.1001 C10[13]CH11N4+ 1 200.1017 -8.22
  201.1034 C9[13]C2H11N4+ 1 201.1051 -8.52
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  131.0595 9104 11
  157.0619 6584 8
  157.0746 15448 18
  158.0701 21000 25
  182.0704 8688 10
  184.0735 275260 334
  185.0763 26356 32
  199.097 822120 999
  200.1001 91176 110
  201.1034 4356 5
//