MassBank Record: MSBNK-BAFG-CSL23111027350
ACCESSION: MSBNK-BAFG-CSL23111027350
RECORD_TITLE: Quinoline; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-0udi-9000000000-980281d3b9070e049cd9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
37.0069 6.1 25
38.0153 3.6 14
39.0229 9 36
49.007 16.3 66
50.0147 205.9 845
51.0223 243.2 999
52.0303 2.9 11
61.0079 5.4 22
62.0151 20.6 84
63.0228 20.4 83
74.015 39.4 161
75.0228 30.1 123
76.0308 10.7 43
77.0382 109.9 451
102.0463 15.3 62
103.0546 3.5 14
//