ACCESSION: MSBNK-Athens_Univ-AU229457
RECORD_TITLE: IQ; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.22
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 2294

CH$NAME: IQ
CH$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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.016 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 197.0827
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0833
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0002-0900000000-346e397d6d43c6f7a258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  182.0602 C10H6N4- 1 182.0598 2.26
  197.0819 C11H9N4- 1 197.0833 -6.81
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  182.0602 332 366
  197.0819 904 999
//