ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX DTXSID80495319

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//