MassBank Record: EQ359005



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359005
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal) AC$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$SPLASH: splash10-03fr-0900000000-2255206195ed4cb5db0c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0178 C3H3O+ 1 55.0178 -0.38 55.0542 C4H7+ 1 55.0542 0.06 57.0698 C4H9+ 1 57.0699 -0.82 59.0491 C3H7O+ 1 59.0491 0.15 69.0698 C5H9+ 1 69.0699 -0.68 79.0542 C6H7+ 1 79.0542 -0.46 82.0651 C5H8N+ 1 82.0651 -0.68 83.0855 C6H11+ 1 83.0855 -0.44 91.0542 C7H7+ 1 91.0542 0.15 93.0574 C6H7N+ 1 93.0573 0.85 93.07 C7H9+ 1 93.0699 0.89 105.0699 C8H9+ 1 105.0699 0.03 106.0651 C7H8N+ 1 106.0651 -0.52 107.0729 C7H9N+ 1 107.073 -0.38 108.0808 C7H10N+ 1 108.0808 -0.15 109.0647 C7H9O+ 1 109.0648 -0.65 110.0599 C6H8NO+ 1 110.06 -1 114.0914 C6H12NO+ 1 114.0913 0.7 119.0491 C8H7O+ 1 119.0491 -0.35 120.0807 C8H10N+ 1 120.0808 -0.55 121.0886 C8H11N+ 1 121.0886 -0.01 122.06 C7H8NO+ 1 122.06 -0.33 123.0679 C7H9NO+ 1 123.0679 -0.12 132.0803 C9H10N+ 1 132.0808 -3.75 133.0648 C9H9O+ 1 133.0648 0.37 133.0887 C9H11N+ 1 133.0886 0.75 134.0962 C9H12N+ 1 134.0964 -1.39 135.1042 C9H13N+ 1 135.1043 -0.3 136.1121 C9H14N+ 1 136.1121 0.03 146.096 C10H12N+ 1 146.0964 -2.57 147.1043 C10H13N+ 1 147.1043 0.06 148.1121 C10H14N+ 1 148.1121 -0.11 149.1199 C10H15N+ 1 149.1199 0.33 150.0914 C9H12NO+ 1 150.0913 0.2 162.1277 C11H16N+ 1 162.1277 -0.22 163.1355 C11H17N+ 1 163.1356 -0.31 164.1433 C11H18N+ 1 164.1434 -0.16 176.1434 C12H18N+ 1 176.1434 0.08 177.1512 C12H19N+ 1 177.1512 -0.12 192.1747 C13H22N+ 1 192.1747 0.23 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 55.0178 2462.2 2 55.0542 24024.2 28 57.0698 2523.7 2 59.0491 3155.4 3 69.0698 12187.7 14 79.0542 3134.4 3 82.0651 2679.8 3 83.0855 17381.1 20 91.0542 4258.9 4 93.0574 904.8 1 93.07 1760.1 2 105.0699 14803 17 106.0651 3674.5 4 107.0729 6334.9 7 108.0808 903.7 1 109.0647 2171.1 2 110.0599 1768.4 2 114.0914 1433 1 119.0491 3064.2 3 120.0807 2292.8 2 121.0886 110880.1 130 122.06 12483.5 14 123.0679 2652.8 3 132.0803 3876.2 4 133.0648 1977.7 2 133.0887 5512.1 6 134.0962 4632 5 135.1042 8284.6 9 136.1121 5015.6 5 146.096 8646.2 10 147.1043 15711 18 148.1121 168370.3 197 149.1199 120960.8 141 150.0914 13845.1 16 162.1277 851092.4 999 163.1355 429422.3 504 164.1433 2709 3 176.1434 500036.3 586 177.1512 687382.1 806 192.1747 558808.2 655 //