MassBank Record: SM829401



 4-Nitroquinoline-1-oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM829401
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8294

CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6N2O3 CH$EXACT_MASS: 190.03784 CH$SMILES: [O-][N+](=O)c1cc[n+]([O-])c2ccccc12 CH$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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.555 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 191.0449 MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0007-0900000000-d83c065897842726f4f9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 4.77 66.0465 C5H6+ 1 66.0464 1.48 77.0386 C6H5+ 1 77.0386 0.42 89.0385 C7H5+ 1 89.0386 -0.3 90.0464 C7H6+ 1 90.0464 0.19 91.0417 C6H5N+ 1 91.0417 0.11 93.0571 C6H7N+ 1 93.0573 -1.65 94.0413 C6H6O+ 1 94.0413 -0.04 95.0492 C6H7O+ 1 95.0491 0.36 101.0389 C8H5+ 1 101.0386 3.15 104.0495 C7H6N+ 1 104.0495 0.22 105.0336 C7H5O+ 1 105.0335 0.56 105.0448 C6H5N2+ 1 105.0447 0.75 105.0574 C7H7N+ 1 105.0573 0.58 109.0524 C6H7NO+ 1 109.0522 1.42 116.0495 C8H6N+ 1 116.0495 0.17 117.0573 C8H7N+ 1 117.0573 0.24 119.0366 C7H5NO+ 1 119.0366 -0.07 120.0445 C7H6NO+ 1 120.0444 0.51 121.0522 C7H7NO+ 1 121.0522 0.13 128.0495 C9H6N+ 1 128.0495 0.07 132.0444 C8H6NO+ 1 132.0444 0.09 133.0522 C8H7NO+ 1 133.0522 0.07 134.0238 C7H4NO2+ 1 134.0237 0.92 144.0444 C9H6NO+ 1 144.0444 0.19 145.0522 C9H7NO+ 1 145.0522 0.03 148.0392 C8H6NO2+ 1 148.0393 -0.6 149.0472 C8H7NO2+ 1 149.0471 0.46 160.0393 C9H6NO2+ 1 160.0393 0.22 161.0471 C9H7NO2+ 1 161.0471 0.05 162.0186 C8H4NO3+ 1 162.0186 0.03 176.0343 C9H6NO3+ 1 176.0342 0.22 177.0421 C9H7NO3+ 1 177.042 0.24 180.0292 C8H6NO4+ 1 180.0291 0.09 191.0451 C9H7N2O3+ 1 191.0451 -0.07 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 53.0388 73443.1 3 66.0465 74963.8 3 77.0386 179494.3 7 89.0385 100651.7 4 90.0464 621124.3 26 91.0417 592918.8 25 93.0571 79588.2 3 94.0413 39218.5 1 95.0492 430746.7 18 101.0389 53423.7 2 104.0495 1224584.8 51 105.0336 58852.8 2 105.0448 119202.5 5 105.0574 167380 7 109.0524 39626.7 1 116.0495 2245603.2 95 117.0573 369939.4 15 119.0366 36558.9 1 120.0445 68990.3 2 121.0522 47095.4 1 128.0495 3254929.5 138 132.0444 1525787.9 64 133.0522 302759.2 12 134.0238 79487 3 144.0444 1078801.6 45 145.0522 12010581 509 148.0392 49985.7 2 149.0472 1538652.6 65 160.0393 330164.5 14 161.0471 9279911 393 162.0186 1224775.4 51 176.0343 42839 1 177.0421 3884253.5 164 180.0292 1063695.4 45 191.0451 23546920 999 //