ACCESSION: MSBNK-UFZ-WANA248203B085PH
RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 20%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-2c14d62263baa0fc2fd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  145.0521 C9H7NO+ 1 145.0522 -0.99
  161.0469 C9H7NO2+ 1 161.0471 -1.23
  191.0449 C9H7N2O3+ 1 191.0451 -1.09
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  145.0521 31387.8 22
  161.0469 64299.8 45
  191.0449 1415359.9 999
//