ACCESSION: MSBNK-Athens_Univ-AU250901
RECORD_TITLE: Quinoline N-oxide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2509

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: 145.0527638
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: PUBCHEM CID:15366
CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14627
CH$LINK: COMPTOX DTXSID00167107

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.283 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 146.0591
MS$FOCUSED_ION: PRECURSOR_M/Z 146.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0002-0900000000-81672b1d1b7a4bb8d4bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  128.0485 C9H6N+ 1 128.0495 -7.75
  129.0562 C9H7N+ 1 129.0573 -8.84
  130.0598 C8[13]CH7N+ 1 130.0612 -10.55
  146.0593 C9H8NO+ 1 146.06 -4.87
  147.0621 C8[13]CH8NO+ 1 147.0639 -12.78
  148.0645 C7[13]C2H8NO+ 1 148.0673 -18.98
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  128.0485 65492 28
  129.0562 136464 59
  130.0598 12912 5
  146.0593 2273164 999
  147.0621 199540 87
  148.0645 11716 5
//