ACCESSION: MSBNK-Athens_Univ-AU243705
RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.807 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$FOCUSED_ION: BASE_PEAK 199.0967
MS$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: splash10-0a59-0900000000-d1afb60599f39eb0de84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.0328 C8H4N+ 1 114.0338 -8.67
115.0408 C8H5N+ 1 115.0417 -7
116.049 C8H6N+ 1 116.0495 -4.51
117.0559 C8H7N+ 1 117.0573 -11.68
118.0512 C7H6N2+ 1 118.0525 -11.78
128.0479 C9H6N+ 1 128.0495 -12.28
129.0435 C8H5N2+ 1 129.0447 -9.79
130.0513 C8H6N2+ 1 130.0525 -9.97
131.0582 C8H7N2+ 1 131.0604 -16.59
132.064 C7[13]CH7N2+ 1 132.0643 -1.98
133.0628 C7H7N3+ 1 133.0634 -4.86
140.0348 C9H4N2+ 1 140.0369 -14.93
141.0435 C9H5N2+ 1 141.0447 -8.48
142.0511 C9H6N2+ 1 142.0525 -10.5
143.0575 C9H7N2+ 1 143.0604 -19.94
144.0556 C8H6N3+ 1 144.0556 -0.02
144.0653 C9H8N2+ 1 144.0682 -20.37
145.0744 C9H9N2+ 1 145.076 -11.17
146.0579 C7H6N4+ 1 146.0587 -5.23
153.0435 C10H5N2+ 1 153.0447 -7.87
155.0588 C10H7N2+ 1 155.0604 -9.89
156.0543 C9H6N3+ 1 156.0556 -8.78
157.0619 C9H7N3+ 1 157.0634 -9.97
158.0659 C8[13]CH7N3+ 1 158.0674 -9.05
159.0696 C7[13]C2H7N3+ 1 159.0707 -7.11
167.046 C10H5N3+ 1 167.0478 -10.92
168.0535 C10H6N3+ 1 168.0556 -12.47
170.0706 C10H8N3+ 1 170.0713 -3.72
182.0694 C11H8N3+ 1 182.0713 -10.33
183.0652 C10H7N4+ 1 183.0665 -7.19
184.073 C10H8N4+ 1 184.0743 -7.47
185.0758 C9[13]CH8N4+ 1 185.0783 -13.31
186.0786 C8[13]C2H8N4+ 1 186.0816 -16.14
197.0816 C11H9N4+ 1 197.0822 -3.06
198.0861 C11H10N4+ 1 198.09 -19.72
199.0967 C11H11N4+ 1 199.0978 -5.73
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
114.0328 2824 13
115.0408 3596 16
116.049 2976 13
117.0559 3152 14
118.0512 2784 12
128.0479 15376 71
129.0435 47928 221
130.0513 90208 417
131.0582 33016 152
132.064 4252 19
133.0628 1292 5
140.0348 1296 6
141.0435 2728 12
142.0511 36500 169
143.0575 9340 43
144.0556 2876 13
144.0653 4888 22
145.0744 2164 10
146.0579 1768 8
153.0435 1172 5
155.0588 5272 24
156.0543 184488 854
157.0619 215692 999
158.0659 23340 108
159.0696 1360 6
167.046 2952 13
168.0535 2172 10
170.0706 5112 23
182.0694 5336 24
183.0652 42836 198
184.073 187660 869
185.0758 20004 92
186.0786 1460 6
197.0816 3636 16
198.0861 1084 5
199.0967 3356 15
//
