ACCESSION: MSBNK-Athens_Univ-AU252606
RECORD_TITLE: Quinoline; LC-ESI-QTOF; MS2; CE: Ramp 15.5-23.2 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 2526

CH$NAME: Quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇N
CH$EXACT_MASS: 129.0578492
CH$SMILES: C1=CC=C2N=CC=CC2=C1
CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
CH$LINK: CAS 91-22-5
CH$LINK: CHEBI 17362
CH$LINK: KEGG C06413
CH$LINK: PUBCHEM CID:7047
CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6780
CH$LINK: COMPTOX DTXSID1021798

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.5-23.2 eV
AC$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 6.318 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$FOCUSED_ION: BASE_PEAK 102.1286
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651
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$SPLASH: splash10-001i-0900000000-c671deb12b7a514a6aa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  130.0643 C9H8N+ 1 130.0651 -5.97
  131.0663 C8[13]CH8N+ 1 131.069 -21.13
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  130.0643 4568 999
  131.0663 408 89
//