ACCESSION: UF025508
RECORD_TITLE: Quinoxaline; APCI-ITFT; MS2; CE: 60; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 255
CH$NAME: Quinoxaline
CH$NAME: 1,4-Benzodiazine
CH$NAME: quinoxaline
CH$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$LINK: CAS 31799-17-4
CH$LINK: PUBCHEM CID:7045
CH$LINK: INCHIKEY XSCHRSMBECNVNS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21106470
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 131.06032
MS$FOCUSED_ION: PRECURSOR_M/Z 131.06037
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  91.0543 1099.7 1
  104.0495 11181.2 13
  131.0604 849320.7 999
