MassBank Record: UF414601



 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF414601
RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4146

CH$NAME: 2,6-Xylidine CH$NAME: 2,6-Dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H11N CH$EXACT_MASS: 121.0891 CH$SMILES: CC1=CC=CC(C)=C1N CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 CH$LINK: CAS 87-62-7 CH$LINK: CHEBI 28738 CH$LINK: KEGG C11004 CH$LINK: PUBCHEM CID:6896 CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 6630
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.256 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1334 MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z00000000-cf4cc10524595fe05f36 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0389 C6H5+ 1 77.0386 3.68 79.0545 C6H7+ 1 79.0542 3.95 105.0703 C8H9+ 1 105.0699 4.09 106.0655 C7H8N+ 1 106.0651 3.91 107.0733 C7H9N+ 1 107.073 3.56 120.0813 C8H10N+ 1 120.0808 4.51 122.0969 C8H12N+ 1 122.0964 3.69 133.0766 C8H9N2+ 1 133.076 4.46 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 77.0389 5057.8 3 79.0545 17637.1 13 105.0703 485540.1 376 106.0655 2338.8 1 107.0733 180297.9 139 120.0813 4779.2 3 122.0969 1288972.1 999 133.0766 40448 31 //