ACCESSION: UF021510
RECORD_TITLE: Pyrazine; APCI-ITFT; MS2; CE: 90; 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 215
CH$NAME: Pyrazine
CH$NAME: p-Diazine
CH$NAME: pyrazine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C4H4N2
CH$EXACT_MASS: 80.03745
CH$SMILES: C1=CN=CC=N1
CH$IUPAC: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
CH$LINK: CAS 290-37-9
CH$LINK: PUBCHEM CID:9261
CH$LINK: INCHIKEY KYQCOXFCLRTKLS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8904
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.5 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 81.0441
MS$FOCUSED_ION: PRECURSOR_M/Z 81.04472
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  81.0444 951588.4 999
