ACCESSION: MSBNK-UFZ-WANA2482213166PH
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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: 190.037842052
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.311 min

MS$FOCUSED_ION: BASE_PEAK 360.2164
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930788
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 3.11.2

PK$SPLASH: splash10-002b-0900000000-baa53c22b621da3f64cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -4.17
  78.0461 C6H6+ 1 78.0464 -4.19
  89.0384 C7H5+ 1 89.0386 -2.45
  90.0461 C7H6+ 1 90.0464 -3.03
  91.0414 C6H5N+ 1 91.0417 -3.22
  95.0489 C6H7O+ 1 95.0491 -2.9
  104.0491 C7H6N+ 1 104.0495 -3.13
  105.0334 C7H5O+ 1 105.0335 -1.31
  105.0444 C6H5N2+ 1 105.0447 -3.22
  105.0571 C7H7N+ 1 105.0573 -2.16
  116.0491 C8H6N+ 1 116.0495 -3
  117.0571 C8H7N+ 1 117.0573 -2.13
  128.0491 C9H6N+ 1 128.0495 -3.16
  129.0442 C8H5N2+ 1 129.0447 -4.06
  132.044 C8H6NO+ 1 132.0444 -2.88
  133.0518 C8H7NO+ 1 133.0522 -2.97
  144.0441 C9H6NO+ 1 144.0444 -1.84
  145.0518 C9H7NO+ 1 145.0522 -3.2
  160.0386 C9H6NO2+ 1 160.0393 -4.45
  161.0466 C9H7NO2+ 1 161.0471 -3.29
  162.018 C8H4NO3+ 1 162.0186 -3.78
  177.0416 C9H7NO3+ 1 177.042 -2.73
  191.0446 C9H7N2O3+ 1 191.0451 -2.7
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  77.0383 25925.4 22
  78.0461 1649 1
  89.0384 5707.6 4
  90.0461 25422.1 21
  91.0414 29208.6 25
  95.0489 4896 4
  104.0491 38069.6 32
  105.0334 3139 2
  105.0444 9039 7
  105.0571 4831.4 4
  116.0491 219739.3 188
  117.0571 5436.4 4
  128.0491 712329 612
  129.0442 10318.2 8
  132.044 8833.9 7
  133.0518 7036.5 6
  144.0441 22453.2 19
  145.0518 1162180.9 999
  160.0386 1545.9 1
  161.0466 51542 44
  162.018 3531.2 3
  177.0416 9430 8
  191.0446 12939.6 11
//