ACCESSION: MSBNK-CASMI_2016-SM808501
RECORD_TITLE: Quinoxaline; 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 8085

CH$NAME: Quinoxaline
CH$NAME: Chinoxalin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆N₂
CH$EXACT_MASS: 130.05310
CH$SMILES: C1=CC=C2N=CC=NC2=C1
CH$IUPAC: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
CH$LINK: CAS 91-19-0
CH$LINK: CHEBI 36616
CH$LINK: KEGG C18575
CH$LINK: PUBCHEM CID:7045
CH$LINK: INCHIKEY XSCHRSMBECNVNS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106470
CH$LINK: COMPTOX DTXSID6049432

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 6.143 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 131.0604
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$SPLASH: splash10-001i-0900000000-75c120bc4a5b986358ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0492 C4H7O+ 1 71.0491 0.34
  77.0388 C6H5+ 1 77.0386 2.3
  95.0492 C6H7O+ 1 95.0491 0.92
  104.0494 C7H6N+ 1 104.0495 -0.44
  131.0603 C8H7N2+ 1 131.0604 -0.76
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  71.0492 53930.1 1
  77.0388 64411.1 1
  95.0492 50854 1
  104.0494 550357.1 12
  131.0603 43367384 999
//