MassBank Record: MSBNK-Athens_Univ-AU251802
ACCESSION: MSBNK-Athens_Univ-AU251802
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-QTOF; MS2; CE: 20 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 2518
CH$NAME: 4-Nitroquinoline-1-oxide
CH$NAME: 4-Nitroquinoline 1-oxide
CH$NAME: 4-nitro-1-oxidoquinolin-1-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H6N2O3
CH$EXACT_MASS: 190.0378421
CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H
CH$LINK: CAS
56-57-5
CH$LINK: CHEBI
16907
CH$LINK: KEGG
C03474
CH$LINK: PUBCHEM
CID:5955
CH$LINK: INCHIKEY
YHQDZJICGQWFHK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5740
CH$LINK: COMPTOX
DTXSID5025780
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 5.629 min
AC$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 191.0439
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451
MS$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$SPLASH: splash10-002b-0900000000-1680ed086a3674f4deed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0484 C8H6N+ 1 116.0495 -9.07
117.0513 C7[13]CH6N+ 1 117.0534 -17.61
128.0481 C9H6N+ 1 128.0495 -10.9
129.0519 C8[13]CH6N+ 1 129.0534 -11.25
132.0428 C8H6NO+ 1 132.0444 -12.38
133.0494 C8H7NO+ 1 133.0522 -21.2
144.0424 C9H6NO+ 1 144.0444 -13.92
145.0505 C9H7NO+ 1 145.0522 -11.62
146.0551 C8[13]CH7NO+ 1 146.0561 -7.29
149.0456 C8H7NO2+ 1 149.0471 -10.5
160.0376 C9H6NO2+ 1 160.0393 -10.65
161.0456 C9H7NO2+ 1 161.0471 -9.81
162.0162 C8H4NO3+ 1 162.0186 -14.51
162.0498 C8[13]CH7NO2+ 1 162.051 -7.92
177.0403 C9H7NO3+ 1 177.042 -9.63
178.0447 C8[13]CH7NO3+ 1 178.0459 -6.83
191.0436 C9H7N2O3+ 1 191.0451 -8.19
192.0465 C8[13]CH7N2O3+ 1 192.049 -13.23
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
116.0484 1988 69
117.0513 304 10
128.0481 12420 432
129.0519 1180 41
132.0428 2224 77
133.0494 972 33
144.0424 2016 70
145.0505 28664 999
146.0551 3156 109
149.0456 2796 97
160.0376 556 19
161.0456 10184 354
162.0162 1652 57
162.0498 716 24
177.0403 12344 430
178.0447 1348 46
191.0436 7980 278
192.0465 744 25
//