ACCESSION: UF024314
RECORD_TITLE: 2,6-Lutidine; APCI-ITFT; MS2; CE: 180; 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 243
CH$NAME: 2,6-Lutidine
CH$NAME: 2,6-dimethylpyridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H9N
CH$EXACT_MASS: 107.07350
CH$SMILES: CC1=CC=CC(C)=N1
CH$IUPAC: InChI=1S/C7H9N/c1-6-4-3-5-7(2)8-6/h3-5H,1-2H3
CH$LINK: CAS 108-48-5
CH$LINK: PUBCHEM CID:7937
CH$LINK: INCHIKEY OISVCGZHLKNMSJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13842613
AC$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 180 (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 108.08057
MS$FOCUSED_ION: PRECURSOR_M/Z 108.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0385 17655.9 778
  66.0464 6898.6 304
  67.0542 5747.4 253
  79.0543 1996.1 88
  80.0495 1738.5 76
  92.0494 14235 627
  93.0573 14478.7 638
  106.065 8891.5 392
  107.0729 22655.1 999
  108.0807 17108.7 754
  110.06 2837.8 125
