ACCESSION: MSBNK-UFZ-WANA234713D9F1PH
RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 50%; 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$NAME: Quinoline N-oxide
CH$NAME: Quinoline 1-oxide
CH$NAME: 1-oxidoquinolin-1-ium
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇NO
CH$EXACT_MASS: 145.052763844
CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
CH$LINK: CAS 1613-37-2
CH$LINK: CHEBI 181573
CH$LINK: PUBCHEM CID:15366
CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14627
CH$LINK: COMPTOX DTXSID00167107

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160
AC$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 2.526 min

MS$FOCUSED_ION: BASE_PEAK 146.0601
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18459402
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$SPLASH: splash10-0002-0900000000-c146bcfea8fa9fb4f481
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.14
  103.0541 C8H7+ 1 103.0542 -1.31
  117.0572 C8H7N+ 1 117.0573 -0.84
  118.065 C8H8N+ 1 118.0651 -1.02
  128.0494 C9H6N+ 1 128.0495 -0.68
  129.0571 C9H7N+ 1 129.0573 -1.26
  146.0598 C9H8NO+ 1 146.06 -1.41
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0541 36080.7 6
  103.0541 17615.8 3
  117.0572 9142.9 1
  118.065 61073.1 10
  128.0494 480631.8 84
  129.0571 779469.6 136
  146.0598 5688513 999
//