MassBank Record: EQ359006



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359006
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$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$SPLASH: splash10-03fr-0900000000-01185511dd2c88b77e8a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.89 55.0543 C4H7+ 1 55.0542 0.42 57.0698 C4H9+ 1 57.0699 -1.52 67.0542 C5H7+ 1 67.0542 -0.7 69.0699 C5H9+ 1 69.0699 -0.39 79.0541 C6H7+ 1 79.0542 -1.1 80.0493 C5H6N+ 1 80.0495 -1.69 81.0335 C5H5O+ 1 81.0335 0.23 82.0651 C5H8N+ 1 82.0651 -0.43 83.0855 C6H11+ 1 83.0855 -0.8 91.0542 C7H7+ 1 91.0542 0.26 93.0699 C7H9+ 1 93.0699 0.57 95.0491 C6H7O+ 1 95.0491 -0.33 96.0443 C5H6NO+ 1 96.0444 -0.73 103.0543 C8H7+ 1 103.0542 0.52 105.0699 C8H9+ 1 105.0699 0.13 106.0651 C7H8N+ 1 106.0651 0.04 107.0729 C7H9N+ 1 107.073 -0.66 108.0444 C6H6NO+ 1 108.0444 -0.09 108.0807 C7H10N+ 1 108.0808 -0.89 109.0648 C7H9O+ 1 109.0648 0.17 110.06 C6H8NO+ 1 110.06 -0.09 119.0492 C8H7O+ 1 119.0491 0.24 119.073 C8H9N+ 1 119.073 0.25 120.0808 C8H10N+ 1 120.0808 0.12 121.0886 C8H11N+ 1 121.0886 -0.01 122.06 C7H8NO+ 1 122.06 -0.08 123.0678 C7H9NO+ 1 123.0679 -0.61 132.0805 C9H10N+ 1 132.0808 -1.78 133.0886 C9H11N+ 1 133.0886 -0.16 134.0964 C9H12N+ 1 134.0964 -0.04 135.1042 C9H13N+ 1 135.1043 -0.75 136.1121 C9H14N+ 1 136.1121 -0.19 146.0964 C10H12N+ 1 146.0964 -0.31 147.1043 C10H13N+ 1 147.1043 0.06 148.1121 C10H14N+ 1 148.1121 -0.04 149.1199 C10H15N+ 1 149.1199 0.13 150.0913 C9H12NO+ 1 150.0913 0 160.1118 C11H14N+ 1 160.1121 -1.91 161.1199 C11H15N+ 1 161.1199 -0.07 162.1277 C11H16N+ 1 162.1277 -0.34 163.1355 C11H17N+ 1 163.1356 -0.37 176.1434 C12H18N+ 1 176.1434 -0.09 177.1512 C12H19N+ 1 177.1512 -0.12 192.1747 C13H22N+ 1 192.1747 0.23 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 55.0179 1943.6 1 55.0543 23238.5 18 57.0698 3602.3 2 67.0542 2348.5 1 69.0699 8586.3 6 79.0541 5664.7 4 80.0493 2463.1 1 81.0335 1650 1 82.0651 4573 3 83.0855 4976.4 4 91.0542 5191.6 4 93.0699 3344.4 2 95.0491 1774.8 1 96.0443 3592.6 2 103.0543 1935.6 1 105.0699 10383 8 106.0651 16313.1 13 107.0729 13942.6 11 108.0444 2113 1 108.0807 3439.4 2 109.0648 2979.6 2 110.06 1792.4 1 119.0492 1616.4 1 119.073 3594.5 2 120.0808 16409.8 13 121.0886 121740.2 98 122.06 22044.2 17 123.0678 5007.7 4 132.0805 17302.4 14 133.0886 40348.7 32 134.0964 12591.5 10 135.1042 8258.2 6 136.1121 6968.5 5 146.0964 33076.5 26 147.1043 116487.8 94 148.1121 240899.9 195 149.1199 92155.5 74 150.0913 28895.6 23 160.1118 1854.4 1 161.1199 7212.3 5 162.1277 1230574.4 999 163.1355 156187 126 176.1434 711495.9 577 177.1512 217224.8 176 192.1747 76410.4 62 //