MassBank Record: EQ359007



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359007
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$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$SPLASH: splash10-0002-0900000000-42a942ca660aa8a0900a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -1.7 53.0022 C3HO+ 1 53.0022 0.36 53.0385 C4H5+ 1 53.0386 -1.26 54.0338 C3H4N+ 1 54.0338 -1.21 55.0178 C3H3O+ 1 55.0178 -0.2 55.0542 C4H7+ 1 55.0542 -0.12 56.0495 C3H6N+ 1 56.0495 0.44 57.0698 C4H9+ 1 57.0699 -0.82 58.0651 C3H8N+ 1 58.0651 0.25 59.0491 C3H7O+ 1 59.0491 -1.21 65.0385 C5H5+ 1 65.0386 -1.64 66.0464 C5H6+ 1 66.0464 0.73 67.0542 C5H7+ 1 67.0542 -1.14 69.0698 C5H9+ 1 69.0699 -0.68 77.0384 C6H5+ 1 77.0386 -2.55 78.0337 C5H4N+ 1 78.0338 -2.12 78.0463 C6H6+ 1 78.0464 -1.05 79.0542 C6H7+ 1 79.0542 -0.46 80.0494 C5H6N+ 1 80.0495 -0.32 80.0621 C6H8+ 1 80.0621 0.23 81.0335 C5H5O+ 1 81.0335 0.23 81.0573 C5H7N+ 1 81.0573 0.49 82.0651 C5H8N+ 1 82.0651 0.05 83.0364 C4H5NO+ 1 83.0366 -1.51 91.0542 C7H7+ 1 91.0542 0.15 92.0496 C6H6N+ 1 92.0495 0.92 93.0573 C6H7N+ 1 93.0573 0.53 93.0699 C7H9+ 1 93.0699 0.57 94.0652 C6H8N+ 1 94.0651 0.26 95.0365 C5H5NO+ 1 95.0366 -0.48 95.0491 C6H7O+ 1 95.0491 -0.33 95.0729 C6H9N+ 1 95.073 -0.74 96.0443 C5H6NO+ 1 96.0444 -0.84 103.0542 C8H7+ 1 103.0542 -0.26 104.0494 C7H6N+ 1 104.0495 -0.25 105.0447 C6H5N2+ 1 105.0447 0.05 105.0571 C7H7N+ 1 105.0573 -1.53 105.0698 C8H9+ 1 105.0699 -0.92 106.0651 C7H8N+ 1 106.0651 0.04 107.0729 C7H9N+ 1 107.073 -0.1 108.0443 C6H6NO+ 1 108.0444 -0.46 108.0806 C7H10N+ 1 108.0808 -1.53 109.0523 C6H7NO+ 1 109.0522 0.41 109.0648 C7H9O+ 1 109.0648 -0.01 110.0602 C6H8NO+ 1 110.06 1.45 117.0573 C8H7N+ 1 117.0573 -0.09 117.0699 C9H9+ 1 117.0699 0.11 118.0651 C8H8N+ 1 118.0651 -0.3 119.073 C8H9N+ 1 119.073 0.33 120.0808 C8H10N+ 1 120.0808 0.2 121.0523 C7H7NO+ 1 121.0522 0.53 121.0886 C8H11N+ 1 121.0886 -0.01 122.06 C7H8NO+ 1 122.06 -0.08 123.0678 C7H9NO+ 1 123.0679 -0.21 124.0757 C7H10NO+ 1 124.0757 -0.24 130.0649 C9H8N+ 1 130.0651 -1.81 131.0729 C9H9N+ 1 131.073 -0.01 132.0808 C9H10N+ 1 132.0808 0.18 133.0886 C9H11N+ 1 133.0886 -0.08 134.06 C8H8NO+ 1 134.06 -0.15 134.0964 C9H12N+ 1 134.0964 -0.27 135.1041 C9H13N+ 1 135.1043 -0.89 136.0758 C8H10NO+ 1 136.0757 1.03 136.1121 C9H14N+ 1 136.1121 -0.19 138.0913 C8H12NO+ 1 138.0913 -0.15 144.0805 C10H10N+ 1 144.0808 -1.57 146.0964 C10H12N+ 1 146.0964 0.1 147.1042 C10H13N+ 1 147.1043 -0.14 148.112 C10H14N+ 1 148.1121 -0.38 149.1198 C10H15N+ 1 149.1199 -0.54 150.0914 C9H12NO+ 1 150.0913 0.06 160.1121 C11H14N+ 1 160.1121 0.09 161.1199 C11H15N+ 1 161.1199 0.12 162.1277 C11H16N+ 1 162.1277 -0.22 163.1353 C11H17N+ 1 163.1356 -1.54 176.1434 C12H18N+ 1 176.1434 0.08 177.1513 C12H19N+ 1 177.1512 0.28 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 51.0228 956.3 1 53.0022 1660.9 2 53.0385 3386.3 5 54.0338 1590.6 2 55.0178 2448 4 55.0542 12033.8 21 56.0495 856.3 1 57.0698 3850.5 6 58.0651 701.5 1 59.0491 617.5 1 65.0385 5122.7 9 66.0464 2754.6 4 67.0542 1653.4 2 69.0698 2733.3 4 77.0384 2723.2 4 78.0337 3106.7 5 78.0463 888.9 1 79.0542 21492.5 38 80.0494 10400.2 18 80.0621 2599.7 4 81.0335 697.5 1 81.0573 4502.2 7 82.0651 2690.4 4 83.0364 829.6 1 91.0542 17894.5 31 92.0496 2972 5 93.0573 5180.8 9 93.0699 24038 42 94.0652 6550.6 11 95.0365 2669.8 4 95.0491 6967.5 12 95.0729 3104.2 5 96.0443 7241.7 12 103.0542 6009.2 10 104.0494 6172.8 10 105.0447 5772 10 105.0571 3603.8 6 105.0698 4797.9 8 106.0651 77770.5 137 107.0729 13053.2 23 108.0443 2597.5 4 108.0806 3270.1 5 109.0523 991.7 1 109.0648 639.1 1 110.0602 3402.7 6 117.0573 934 1 117.0699 2444.7 4 118.0651 13099.2 23 119.073 51004.9 90 120.0808 60893.3 107 121.0523 2717.9 4 121.0886 49391.9 87 122.06 13278.3 23 123.0678 2400.8 4 124.0757 821 1 130.0649 1930.7 3 131.0729 1606.5 2 132.0808 293123.8 519 133.0886 185583.6 328 134.06 9348.6 16 134.0964 22839.4 40 135.1041 3274.7 5 136.0758 2505.9 4 136.1121 4906.8 8 138.0913 4079.9 7 144.0805 629.9 1 146.0964 489147.3 866 147.1042 551426.4 976 148.112 113142.4 200 149.1198 9585.5 16 150.0914 24466.4 43 160.1121 12448 22 161.1199 27108.8 48 162.1277 564051.6 999 163.1353 5466.7 9 176.1434 288565.5 511 177.1513 5902.7 10 //