MassBank Record: MSBNK-Athens_Univ-AU250902
ACCESSION: MSBNK-Athens_Univ-AU250902
RECORD_TITLE: Quinoline N-oxide; LC-ESI-QTOF; MS2; CE: 20 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 20 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$CHROMATOGRAPHY: RETENTION_TIME 4.274 min
AC$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 146.059
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$SPLASH: splash10-004i-0900000000-8243d1a3e84c8af14092
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0563 C8H7N+ 1 117.0573 -8.3
118.0643 C8H8N+ 1 118.0651 -7.38
128.0484 C9H6N+ 1 128.0495 -8.22
129.0562 C9H7N+ 1 129.0573 -8.87
130.0593 C8[13]CH7N+ 1 130.0612 -14.39
146.0587 C9H8NO+ 1 146.06 -8.93
147.0618 C8[13]CH8NO+ 1 147.0639 -14.71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
117.0563 9680 7
118.0643 11296 8
128.0484 273872 215
129.0562 1267016 999
130.0593 98148 77
146.0587 669320 527
147.0618 64236 50
//