ACCESSION: MSBNK-Athens_Univ-AU243704
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.831 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$SPLASH: splash10-001i-0900000000-82165e97ffb166d44aa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0483 C9H6N+ 1 128.0495 -9.37
  129.0434 C8H5N2+ 1 129.0447 -10.18
  129.0554 C9H7N+ 1 129.0573 -14.55
  130.0513 C8H6N2+ 1 130.0525 -9.41
  130.0629 C9H8N+ 1 130.0651 -16.92
  131.059 C8H7N2+ 1 131.0604 -10.26
  142.0512 C9H6N2+ 1 142.0525 -9.3
  143.0579 C9H7N2+ 1 143.0604 -17.39
  145.0741 C9H9N2+ 1 145.076 -13.03
  155.0594 C10H7N2+ 1 155.0604 -6.31
  156.0546 C9H6N3+ 1 156.0556 -6.56
  157.0622 C9H7N3+ 1 157.0634 -7.73
  158.0671 C8[13]CH7N3+ 1 158.0674 -1.3
  170.0697 C10H8N3+ 1 170.0713 -9.15
  182.0699 C11H8N3+ 1 182.0713 -7.36
  183.0655 C10H7N4+ 1 183.0665 -5.66
  184.0735 C10H8N4+ 1 184.0743 -4.6
  185.0764 C9[13]CH8N4+ 1 185.0783 -10.2
  197.0807 C11H9N4+ 1 197.0822 -7.36
  199.0968 C11H11N4+ 1 199.0978 -5.15
  200.0993 C10[13]CH11N4+ 1 200.1017 -11.95
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  128.0483 19652 21
  129.0434 16968 18
  129.0554 13196 14
  130.0513 44208 48
  130.0629 17108 18
  131.059 38072 41
  142.0512 26604 29
  143.0579 7580 8
  145.0741 5008 5
  155.0594 8584 9
  156.0546 97848 107
  157.0622 257680 283
  158.0671 31212 34
  170.0697 5360 5
  182.0699 11828 13
  183.0655 39908 43
  184.0735 908592 999
  185.0764 70220 77
  197.0807 6900 7
  199.0968 55996 61
  200.0993 7204 7
//