ACCESSION: MSBNK-Athens_Univ-AU250906
RECORD_TITLE: Quinoline N-oxide; LC-ESI-QTOF; MS2; CE: Ramp 16.1-24.1 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.1-24.1 eV
AC$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 4.310 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$FOCUSED_ION: BASE_PEAK 146.0599
MS$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$SPLASH: splash10-004j-0900000000-a56a173ea8ac723ce187
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0378 C6H5+ 1 77.0386 -9.48
  91.0544 C7H7+ 1 91.0542 1.59
  95.049 C6H7O+ 1 95.0491 -1.32
  102.0469 C8H6+ 1 102.0464 5.25
  103.0547 C8H7+ 1 103.0542 4.98
  117.0571 C8H7N+ 1 117.0573 -2.04
  118.0652 C8H8N+ 1 118.0651 0.35
  128.0491 C9H6N+ 1 128.0495 -2.87
  129.057 C9H7N+ 1 129.0573 -2.3
  130.0602 C8[13]CH7N+ 1 130.0612 -7.87
  146.0596 C9H8NO+ 1 146.06 -2.92
  147.0627 C8[13]CH8NO+ 1 147.0639 -8.26
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0378 5304 7
  91.0544 44628 61
  95.049 6576 9
  102.0469 8332 11
  103.0547 11324 15
  117.0571 12500 17
  118.0652 17312 23
  128.0491 191932 262
  129.057 729676 999
  130.0602 67788 92
  146.0596 558784 765
  147.0627 63704 87
//