ACCESSION: MSBNK-UFZ-WANA411725AF82PH
RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₇N
CH$EXACT_MASS: 129.057849224
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min

MS$FOCUSED_ION: BASE_PEAK 130.065
MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18137470
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-001i-0900000000-8459e2052bd14ad57bc5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0649 C4H8N+ 1 70.0651 -3.91
  77.0384 C6H5+ 1 77.0386 -2
  103.0541 C8H7+ 1 103.0542 -1.11
  128.0495 C9H6N+ 1 128.0495 0.06
  130.0649 C9H8N+ 1 130.0651 -1.82
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  70.0649 5981.6 2
  77.0384 23011.1 7
  103.0541 222584.6 76
  128.0495 29296.5 10
  130.0649 2890203.2 999
//