ACCESSION: MSBNK-UFZ-WANA248205070APH
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 6.232 min

MS$FOCUSED_ION: BASE_PEAK 264.1761
MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4210974.5
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$SPLASH: splash10-0006-0900000000-c713fa1bb880c33143e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0384 C6H5+ 1 77.0386 -1.73
  90.0463 C7H6+ 1 90.0464 -1.57
  91.0414 C6H5N+ 1 91.0417 -2.93
  104.0494 C7H6N+ 1 104.0495 -0.49
  105.0576 C7H7N+ 1 105.0573 2.63
  116.0494 C8H6N+ 1 116.0495 -0.5
  117.0574 C8H7N+ 1 117.0573 0.75
  133.0523 C8H7NO+ 1 133.0522 0.8
  144.0445 C9H6NO+ 1 144.0444 0.82
  145.0522 C9H7NO+ 1 145.0522 -0.15
  161.0471 C9H7NO2+ 1 161.0471 -0.28
  191.0451 C9H7N2O3+ 1 191.0451 -0.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0384 2188.2 2
  90.0463 3526.2 3
  91.0414 2034.8 1
  104.0494 6796.1 6
  105.0576 1318.6 1
  116.0494 7165.5 6
  117.0574 3193.4 2
  133.0523 2730.6 2
  144.0445 6614.7 6
  145.0522 245700.8 224
  161.0471 227880.5 208
  191.0451 1092624.9 999
//