ACCESSION: MSBNK-UFZ-WANA2482237762PH
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-004j-0900000000-535f5ad5a2799f6fa4b8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.09
  78.046 C6H6+ 1 78.0464 -4.59
  89.0384 C7H5+ 1 89.0386 -2.53
  90.0462 C7H6+ 1 90.0464 -2.43
  91.0414 C6H5N+ 1 91.0417 -2.3
  91.054 C7H7+ 1 91.0542 -1.99
  95.0489 C6H7O+ 1 95.0491 -2.49
  101.0381 C8H5+ 1 101.0386 -4.3
  104.0492 C7H6N+ 1 104.0495 -2.4
  105.0331 C7H5O+ 1 105.0335 -3.41
  105.0444 C6H5N2+ 1 105.0447 -2.64
  105.0568 C7H7N+ 1 105.0573 -4.99
  116.0492 C8H6N+ 1 116.0495 -2.15
  117.0569 C8H7N+ 1 117.0573 -3.11
  119.0487 C8H7O+ 1 119.0491 -3.33
  128.0492 C9H6N+ 1 128.0495 -2.33
  129.0443 C8H5N2+ 1 129.0447 -3.47
  132.044 C8H6NO+ 1 132.0444 -3.22
  133.0518 C8H7NO+ 1 133.0522 -3.42
  144.0442 C9H6NO+ 1 144.0444 -1.2
  145.0519 C9H7NO+ 1 145.0522 -2.35
  161.0467 C9H7NO2+ 1 161.0471 -2.81
  162.0182 C8H4NO3+ 1 162.0186 -2.46
  177.0414 C9H7NO3+ 1 177.042 -3.5
  191.0446 C9H7N2O3+ 1 191.0451 -2.78
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0383 22448.5 22
  78.046 1401.1 1
  89.0384 11190.9 11
  90.0462 18124.4 18
  91.0414 21336.4 21
  91.054 3183.8 3
  95.0489 4643.8 4
  101.0381 4271.8 4
  104.0492 29892.3 29
  105.0331 2946 2
  105.0444 9656.9 9
  105.0568 2113.9 2
  116.0492 212487 211
  117.0569 4258.8 4
  119.0487 1723.6 1
  128.0492 1002201.1 999
  129.0443 39951.7 39
  132.044 4754.7 4
  133.0518 3866.5 3
  144.0442 11010.5 10
  145.0519 706433.4 704
  161.0467 13170.6 13
  162.0182 1546.9 1
  177.0414 4800.4 4
  191.0446 1384.2 1
//