MassBank Record: SM834202



 6-Bromo-2(1H)-quinolinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM834202
RECORD_TITLE: 6-Bromo-2(1H)-quinolinone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8342

CH$NAME: 6-Bromo-2(1H)-quinolinone CH$NAME: 6-Bromoquinolin-2(1H)-one CH$NAME: 6-Bromo-1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H6BrNO CH$EXACT_MASS: 222.96328 CH$SMILES: BrC1=CC2=C(NC(=O)C=C2)C=C1 CH$IUPAC: InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12) CH$LINK: CAS 1810-66-8 CH$LINK: PUBCHEM CID:12378943 CH$LINK: INCHIKEY YLAFBGATSQRSTB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 10691564
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.964 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 223.9705 MS$FOCUSED_ION: PRECURSOR_M/Z 223.9706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0090000000-83796d15ff43382b1fb8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 127.0418 C9H5N+ 1 127.0417 1.03 145.0524 C9H7NO+ 1 145.0522 1.6 205.9602 C9H5BrN+ 1 205.96 1.03 223.9708 C9H7BrNO+ 1 223.9706 0.92 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 127.0418 200218.7 13 145.0524 83813.3 5 205.9602 1504175 104 223.9708 14417138 999 //