MassBank Record: EQ359004



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359004
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal) AC$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$SPLASH: splash10-0006-0900000000-089d80ae70d451303f4a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.16 55.0542 C4H7+ 1 55.0542 -0.3 57.0697 C4H9+ 1 57.0699 -3.27 59.0491 C3H7O+ 1 59.0491 -0.7 69.0698 C5H9+ 1 69.0699 -0.68 83.0854 C6H11+ 1 83.0855 -0.92 93.0698 C7H9+ 1 93.0699 -0.5 105.0699 C8H9+ 1 105.0699 0.13 111.0803 C7H11O+ 1 111.0804 -1.09 114.0913 C6H12NO+ 1 114.0913 -0.7 119.0492 C8H7O+ 1 119.0491 0.24 121.0886 C8H11N+ 1 121.0886 -0.25 122.06 C7H8NO+ 1 122.06 -0.17 133.0648 C9H9O+ 1 133.0648 0.14 135.1041 C9H13N+ 1 135.1043 -1.49 136.1122 C9H14N+ 1 136.1121 0.69 146.0964 C10H12N+ 1 146.0964 -0.31 147.1037 C10H13N+ 1 147.1043 -3.68 148.112 C10H14N+ 1 148.1121 -0.38 149.1199 C10H15N+ 1 149.1199 -0.01 162.1277 C11H16N+ 1 162.1277 -0.34 163.1355 C11H17N+ 1 163.1356 -0.37 164.1433 C11H18N+ 1 164.1434 -0.71 176.1433 C12H18N+ 1 176.1434 -0.15 177.1512 C12H19N+ 1 177.1512 -0.29 192.1746 C13H22N+ 1 192.1747 -0.24 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 55.0179 2255 1 55.0542 17581.9 9 57.0697 3136.5 1 59.0491 5394.2 2 69.0698 12948.8 6 83.0854 48967.4 25 93.0698 2936.4 1 105.0699 11954.3 6 111.0803 7296.3 3 114.0913 4676.7 2 119.0492 6958.6 3 121.0886 35607.8 18 122.06 2284.5 1 133.0648 6377.3 3 135.1041 3142.4 1 136.1122 2168.9 1 146.0964 2770.9 1 147.1037 2197 1 148.112 46519.1 24 149.1199 45854.4 24 162.1277 234584.7 123 163.1355 413980 217 164.1433 2740.7 1 176.1433 133198.3 70 177.1512 759796 400 192.1746 1897545.8 999 //