ACCESSION: MSBNK-Athens_Univ-AU251801
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 5.638 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$FOCUSED_ION: BASE_PEAK 191.0438
MS$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$SPLASH: splash10-0006-0900000000-ad571db47c36793af577
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0474 C9H6N+ 1 128.0495 -16.26
  144.0429 C9H6NO+ 1 144.0444 -10.31
  145.0509 C9H7NO+ 1 145.0522 -8.87
  146.0548 C8[13]CH7NO+ 1 146.0561 -8.69
  149.0448 C8H7NO2+ 1 149.0471 -15.64
  161.0455 C9H7NO2+ 1 161.0471 -10.19
  162.0149 C8H4NO3+ 1 162.0186 -22.89
  162.0475 C8[13]CH7NO2+ 1 162.051 -21.94
  177.0402 C9H7NO3+ 1 177.042 -10.51
  191.0441 C9H7N2O3+ 1 191.0451 -5.37
  192.0468 C8[13]CH7N2O3+ 1 192.049 -11.31
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  128.0474 856 11
  144.0429 572 7
  145.0509 6040 83
  146.0548 812 11
  149.0448 712 9
  161.0455 10376 142
  162.0149 556 7
  162.0475 1016 13
  177.0402 2668 36
  191.0441 72548 999
  192.0468 6864 94
//