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
//