ACCESSION: MSBNK-BAFG-CSL23111027349
RECORD_TITLE: Quinoline; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Quinoline
CH$COMPOUND_CLASS:
CH$FORMULA: C₉H₇N
CH$EXACT_MASS: 129.0578
CH$SMILES: C1=CC=C2C(=C1)C=CC=N2
CH$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: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.58 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ufr-9100000000-252a75fd96c65fb71efa
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  37.0073 2.8 11
  39.0227 7.3 28
  49.0072 8.3 32
  50.0147 176.8 695
  51.0223 226.9 892
  52.0301 3.6 14
  53.0385 2.9 11
  62.0151 12.8 50
  63.0231 22.2 87
  74.0152 22.1 86
  75.0229 37.4 147
  76.0308 14.8 58
  77.0379 254 999
  78.038 4.3 16
  101.0388 8.1 31
  102.0461 39 153
  103.0546 22.7 89
  128.0501 6.6 25
  130.0647 13.5 53
//