ACCESSION: MSBNK-UFZ-WANA2347237762PH
RECORD_TITLE: Quinoline N-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$NAME: Quinoline N-oxide
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 2.496 min

MS$FOCUSED_ION: BASE_PEAK 146.06
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14641477
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$SPLASH: splash10-004i-0900000000-cc7eff8dc9be98b171e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -2.99
  78.0462 C6H6+ 1 78.0464 -2.14
  91.054 C7H7+ 1 91.0542 -1.99
  95.0489 C6H7O+ 1 95.0491 -2.65
  101.0385 C8H5+ 1 101.0386 -1.13
  102.0462 C8H6+ 1 102.0464 -1.72
  103.0541 C8H7+ 1 103.0542 -1.48
  117.0571 C8H7N+ 1 117.0573 -1.67
  118.065 C8H8N+ 1 118.0651 -1.34
  119.0491 C8H7O+ 1 119.0491 -0.26
  128.0494 C9H6N+ 1 128.0495 -0.66
  129.057 C9H7N+ 1 129.0573 -2.19
  146.0597 C9H8NO+ 1 146.06 -2.02
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  77.0383 55810.8 12
  78.0462 5561.7 1
  91.054 238025.6 55
  95.0489 8732.3 2
  101.0385 13785.3 3
  102.0462 26650.6 6
  103.0541 78920 18
  117.0571 74483 17
  118.065 97872.9 22
  119.0491 6661 1
  128.0494 897904.6 207
  129.057 4319583.5 999
  146.0597 1888257 436
//