ACCESSION: MSBNK-Athens_Univ-AU251803
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.618 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$SPLASH: splash10-004i-0900000000-b7f17aa60a757c5682ab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0485 C8H6N+ 1 116.0495 -8.82
  128.0483 C9H6N+ 1 128.0495 -9.01
  129.0512 C8[13]CH6N+ 1 129.0534 -17.03
  132.0422 C8H6NO+ 1 132.0444 -16.79
  144.0446 C9H6NO+ 1 144.0444 1.77
  145.0509 C9H7NO+ 1 145.0522 -9.19
  149.0449 C8H7NO2+ 1 149.0471 -14.82
  161.0458 C9H7NO2+ 1 161.0471 -8.32
  162.0165 C8H4NO3+ 1 162.0186 -12.79
  177.0406 C9H7NO3+ 1 177.042 -8.14
  178.0457 C8[13]CH7NO3+ 1 178.0459 -1.57
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  116.0485 2336 77
  128.0483 30032 999
  129.0512 3292 109
  132.0422 548 18
  144.0446 388 12
  145.0509 14084 468
  149.0449 728 24
  161.0458 644 21
  162.0165 540 17
  177.0406 3772 125
  178.0457 504 16
//