MassBank Record: ML002101

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6-methoxyquinoline; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ML002101
RECORD_TITLE: 6-methoxyquinoline; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 21

CH$NAME: 6-methoxyquinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H9NO
CH$EXACT_MASS: 159.0683999999999969077180139720439910888671875
CH$SMILES: COc1ccc2ncccc2c1
CH$IUPAC: InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
CH$LINK: CAS 5263-87-6
CH$LINK: CHEBI 72822
CH$LINK: CHEMSPIDER 14170
CH$LINK: COMPTOX DTXSID9063746
CH$LINK: INCHIKEY HFDLDPJYCIEXJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14860

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 160.0756
MS$FOCUSED_ION: PRECURSOR_M/Z 160.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-03di-0900000000-018274142918a261a991
PK$ANNOTATION: 117.0577 C8H7N+ 1 117.0573 3.07
  132.0814 C9H10N+ 1 132.0808 4.57
  145.0527 C9H7NO+ 1 145.0522 3.13
  160.0761 C10H10NO+ 1 160.0757 2.81
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  117.0577 3218301.5 42
  132.0814 175950.3 2
  145.0527 8043393 106
  160.0761 75258168 999
//