MassBank Record: EQ359008



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359008
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal) AC$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$SPLASH: splash10-000t-1900000000-fd4af660f22d20ae15c9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 0.57 51.0229 C4H3+ 1 51.0229 -0.32 53.0022 C3HO+ 1 53.0022 0.36 53.0386 C4H5+ 1 53.0386 0.44 54.0338 C3H4N+ 1 54.0338 -0.66 55.0543 C4H7+ 1 55.0542 0.61 57.0699 C4H9+ 1 57.0699 0.93 65.0386 C5H5+ 1 65.0386 -0.41 66.0464 C5H6+ 1 66.0464 -0.02 67.0417 C4H5N+ 1 67.0417 0.14 67.0542 C5H7+ 1 67.0542 -0.7 68.0495 C4H6N+ 1 68.0495 -0.23 77.0384 C6H5+ 1 77.0386 -2.81 78.0338 C5H4N+ 1 78.0338 -0.33 78.0464 C6H6+ 1 78.0464 -0.28 79.0416 C5H5N+ 1 79.0417 -0.13 79.0542 C6H7+ 1 79.0542 -0.21 80.0494 C5H6N+ 1 80.0495 -0.44 80.062 C6H8+ 1 80.0621 -0.02 81.0335 C5H5O+ 1 81.0335 -0.39 81.0573 C5H7N+ 1 81.0573 -0.01 89.0386 C7H5+ 1 89.0386 0.26 91.0543 C7H7+ 1 91.0542 0.48 92.0495 C6H6N+ 1 92.0495 -0.17 93.0573 C6H7N+ 1 93.0573 0.53 93.0699 C7H9+ 1 93.0699 0.57 94.0651 C6H8N+ 1 94.0651 0.15 95.0366 C5H5NO+ 1 95.0366 0.89 95.0492 C6H7O+ 1 95.0491 0.3 95.073 C6H9N+ 1 95.073 0.83 96.0444 C5H6NO+ 1 96.0444 0 103.0542 C8H7+ 1 103.0542 -0.06 104.0495 C7H6N+ 1 104.0495 -0.15 105.0448 C6H5N2+ 1 105.0447 0.43 105.0573 C7H7N+ 1 105.0573 0.18 105.0699 C8H9+ 1 105.0699 -0.06 106.0652 C7H8N+ 1 106.0651 0.23 107.0729 C7H9N+ 1 107.073 -0.47 108.0443 C6H6NO+ 1 108.0444 -0.84 108.0809 C7H10N+ 1 108.0808 0.87 109.0522 C6H7NO+ 1 109.0522 0.23 110.06 C6H8NO+ 1 110.06 -0.18 115.0541 C9H7+ 1 115.0542 -0.93 116.0496 C8H6N+ 1 116.0495 1.33 117.0573 C8H7N+ 1 117.0573 -0.09 118.0651 C8H8N+ 1 118.0651 0.04 119.073 C8H9N+ 1 119.073 0.5 120.0446 C7H6NO+ 1 120.0444 1.33 120.0808 C8H10N+ 1 120.0808 0.29 121.0522 C7H7NO+ 1 121.0522 -0.37 121.0886 C8H11N+ 1 121.0886 0.16 122.0601 C7H8NO+ 1 122.06 0.33 128.0622 C10H8+ 1 128.0621 1 130.0651 C9H8N+ 1 130.0651 -0.5 131.073 C9H9N+ 1 131.073 0.38 132.0808 C9H10N+ 1 132.0808 0.26 133.0886 C9H11N+ 1 133.0886 0.07 134.0601 C8H8NO+ 1 134.06 0.15 134.0964 C9H12N+ 1 134.0964 -0.04 136.0757 C8H10NO+ 1 136.0757 0.36 138.0912 C8H12NO+ 1 138.0913 -1.02 144.0808 C10H10N+ 1 144.0808 0.03 145.0886 C10H11N+ 1 145.0886 -0.14 146.0965 C10H12N+ 1 146.0964 0.23 147.1043 C10H13N+ 1 147.1043 0.06 148.1121 C10H14N+ 1 148.1121 0.1 150.0913 C9H12NO+ 1 150.0913 -0.4 160.1121 C11H14N+ 1 160.1121 0.21 161.12 C11H15N+ 1 161.1199 0.62 162.1277 C11H16N+ 1 162.1277 0.03 176.1434 C12H18N+ 1 176.1434 0.25 PK$NUM_PEAK: 71 PK$PEAK: m/z int. rel.int. 50.0151 2292.8 2 51.0229 3549.8 4 53.0022 1585.3 1 53.0386 10811.7 12 54.0338 4095.6 4 55.0543 5922.4 6 57.0699 4630 5 65.0386 11184.4 13 66.0464 7064 8 67.0417 2465.5 2 67.0542 2829.2 3 68.0495 1778.4 2 77.0384 4993.2 5 78.0338 12063.8 14 78.0464 7227.1 8 79.0416 2988.3 3 79.0542 35939.7 42 80.0494 17790 21 80.062 2578.3 3 81.0335 1858.6 2 81.0573 4429 5 89.0386 2403.9 2 91.0543 56812.1 67 92.0495 5668.7 6 93.0573 11437.1 13 93.0699 22261.8 26 94.0651 8178.8 9 95.0366 4419.2 5 95.0492 30183.7 35 95.073 2217.8 2 96.0444 33469.1 39 103.0542 8590 10 104.0495 72633.2 85 105.0448 20052.3 23 105.0573 8400.7 9 105.0699 2515.6 2 106.0652 90815 107 107.0729 9268.6 10 108.0443 3076.5 3 108.0809 1564.5 1 109.0522 3316.3 3 110.06 4978.4 5 115.0541 3545.8 4 116.0496 1583.1 1 117.0573 27712.6 32 118.0651 65657.3 77 119.073 74741 88 120.0446 3343.4 3 120.0808 36848.6 43 121.0522 5181.6 6 121.0886 11771.1 13 122.0601 7419.1 8 128.0622 1600.8 1 130.0651 7698.5 9 131.073 12093.9 14 132.0808 517674 611 133.0886 77921.8 92 134.0601 13948 16 134.0964 6895.7 8 136.0757 17428.9 20 138.0912 925.7 1 144.0808 5208.2 6 145.0886 1878.2 2 146.0965 845563.1 999 147.1043 162034.6 191 148.1121 16376.8 19 150.0913 5001.1 5 160.1121 29801.3 35 161.12 7384.6 8 162.1277 53615 63 176.1434 16837.7 19 //