MassBank Record: EQ359003



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359003
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3590

CH$NAME: 2,6-Di-tert-butylpyridine CH$NAME: 2,6-ditert-butylpyridine CH$NAME: 2,6-Bis(2-methyl-2-propanyl)pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H21N CH$EXACT_MASS: 191.16740 CH$SMILES: CC(C)(C)C1=NC(=CC=C1)C(C)(C)C CH$IUPAC: InChI=1S/C13H21N/c1-12(2,3)10-8-7-9-11(14-10)13(4,5)6/h7-9H,1-6H3 CH$LINK: CAS 585-48-8 CH$LINK: PUBCHEM 68510 CH$LINK: INCHIKEY UWKQJZCTQGMHKD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 61785
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844 MS$FOCUSED_ION: PRECURSOR_M/Z 192.1747 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 1.9.6
PK$SPLASH: splash10-0006-0900000000-a1578d8fd0c7229fa79a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0542 C4H7+ 1 55.0542 -0.3 59.0491 C3H7O+ 1 59.0491 -0.19 69.0698 C5H9+ 1 69.0699 -0.82 83.0855 C6H11+ 1 83.0855 -0.56 111.0804 C7H11O+ 1 111.0804 -0.19 114.0914 C6H12NO+ 1 114.0913 0.17 119.0491 C8H7O+ 1 119.0491 -0.51 121.0885 C8H11N+ 1 121.0886 -1.08 133.0648 C9H9O+ 1 133.0648 -0.01 162.1273 C11H16N+ 1 162.1277 -2.69 163.1355 C11H17N+ 1 163.1356 -0.19 176.143 C12H18N+ 1 176.1434 -1.96 177.1512 C12H19N+ 1 177.1512 0.05 192.1747 C13H22N+ 1 192.1747 -0.14 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 55.0542 8293.6 2 59.0491 7090.2 1 69.0698 8108.2 2 83.0855 63387.9 17 111.0804 29741.8 8 114.0914 8131.2 2 119.0491 7611.4 2 121.0885 3789.3 1 133.0648 9275.9 2 162.1273 24384.4 6 163.1355 93290.6 26 176.143 14122.8 3 177.1512 196201.2 54 192.1747 3568640 999 //