MassBank Record: EQ359009



 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ359009
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal) AC$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$SPLASH: splash10-0002-3900000000-6cd16ec2837f2604aa83 PK$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 53.0023 C3HO+ 1 53.0022 1.3 53.0386 C4H5+ 1 53.0386 0.63 54.0338 C3H4N+ 1 54.0338 0.08 55.0179 C3H3O+ 1 55.0178 0.16 55.0543 C4H7+ 1 55.0542 0.42 57.0699 C4H9+ 1 57.0699 0.41 65.0386 C5H5+ 1 65.0386 0.21 66.0464 C5H6+ 1 66.0464 0.28 67.0417 C4H5N+ 1 67.0417 -0.01 67.0542 C5H7+ 1 67.0542 0.05 68.0494 C4H6N+ 1 68.0495 -0.82 69.0573 C4H7N+ 1 69.0573 -0.44 74.0964 C4H12N+ 1 74.0964 -0.08 77.0385 C6H5+ 1 77.0386 -1.12 78.0338 C5H4N+ 1 78.0338 -0.07 78.0464 C6H6+ 1 78.0464 -0.02 79.0416 C5H5N+ 1 79.0417 -0.26 79.0542 C6H7+ 1 79.0542 -0.34 80.0494 C5H6N+ 1 80.0495 -0.69 80.0621 C6H8+ 1 80.0621 0.23 81.0336 C5H5O+ 1 81.0335 0.73 81.0573 C5H7N+ 1 81.0573 -0.01 82.0287 C4H4NO+ 1 82.0287 -0.12 89.0386 C7H5+ 1 89.0386 0.49 90.0464 C7H6+ 1 90.0464 0.2 91.0543 C7H7+ 1 91.0542 0.59 92.0495 C6H6N+ 1 92.0495 0.37 92.062 C7H8+ 1 92.0621 -0.56 93.0573 C6H7N+ 1 93.0573 0.53 93.07 C7H9+ 1 93.0699 0.89 94.0416 C6H6O+ 1 94.0413 2.59 94.0651 C6H8N+ 1 94.0651 0.15 95.0366 C5H5NO+ 1 95.0366 0.47 95.0492 C6H7O+ 1 95.0491 0.3 96.0444 C5H6NO+ 1 96.0444 0.21 103.0543 C8H7+ 1 103.0542 0.61 104.0495 C7H6N+ 1 104.0495 0.04 105.0448 C6H5N2+ 1 105.0447 0.43 105.0573 C7H7N+ 1 105.0573 -0.29 105.0699 C8H9+ 1 105.0699 0.41 106.0651 C7H8N+ 1 106.0651 0.14 107.0729 C7H9N+ 1 107.073 -0.29 108.0445 C6H6NO+ 1 108.0444 0.92 109.0523 C6H7NO+ 1 109.0522 0.69 109.0649 C7H9O+ 1 109.0648 1 110.06 C6H8NO+ 1 110.06 -0.18 115.0543 C9H7+ 1 115.0542 0.55 116.0495 C8H6N+ 1 116.0495 0.12 117.0573 C8H7N+ 1 117.0573 0.17 118.0651 C8H8N+ 1 118.0651 0.04 119.073 C8H9N+ 1 119.073 0.41 120.0444 C7H6NO+ 1 120.0444 -0.09 120.0808 C8H10N+ 1 120.0808 0.37 121.0523 C7H7NO+ 1 121.0522 0.45 121.0888 C8H11N+ 1 121.0886 1.23 122.0601 C7H8NO+ 1 122.06 0.24 128.0621 C10H8+ 1 128.0621 0.22 129.0699 C10H9+ 1 129.0699 0.49 130.0652 C9H8N+ 1 130.0651 0.57 131.073 C9H9N+ 1 131.073 0.45 132.0808 C9H10N+ 1 132.0808 0.41 133.0886 C9H11N+ 1 133.0886 0.29 134.06 C8H8NO+ 1 134.06 -0.08 134.0965 C9H12N+ 1 134.0964 0.33 136.0757 C8H10NO+ 1 136.0757 0.44 144.0809 C10H10N+ 1 144.0808 0.58 145.0887 C10H11N+ 1 145.0886 0.89 146.0965 C10H12N+ 1 146.0964 0.3 147.1043 C10H13N+ 1 147.1043 0.06 148.1119 C10H14N+ 1 148.1121 -1.05 150.0916 C9H12NO+ 1 150.0913 2 160.1121 C11H14N+ 1 160.1121 0.03 162.1275 C11H16N+ 1 162.1277 -1.15 PK$NUM_PEAK: 75 PK$PEAK: m/z int. rel.int. 50.0151 10999.4 25 51.0229 11684.4 26 53.0023 3157.7 7 53.0386 25284.3 57 54.0338 5457.2 12 55.0179 2156.4 4 55.0543 847.8 1 57.0699 2823.2 6 65.0386 33127.6 75 66.0464 12469.4 28 67.0417 3015.7 6 67.0542 2481.2 5 68.0494 4110.5 9 69.0573 682.7 1 74.0964 781.9 1 77.0385 18618.2 42 78.0338 28780.2 65 78.0464 16829 38 79.0416 4061 9 79.0542 35333.1 80 80.0494 18223.7 41 80.0621 1900 4 81.0336 4103.9 9 81.0573 3076.1 6 82.0287 667.6 1 89.0386 5903.3 13 90.0464 3682.8 8 91.0543 146764.2 333 92.0495 7618.6 17 92.062 798 1 93.0573 13441.5 30 93.07 7253.9 16 94.0416 452.7 1 94.0651 6762.7 15 95.0366 5800.9 13 95.0492 73995.8 168 96.0444 102518.6 233 103.0543 9016.9 20 104.0495 190341.7 433 105.0448 51170.5 116 105.0573 9830.3 22 105.0699 3845.6 8 106.0651 64222.2 146 107.0729 4945.9 11 108.0445 600.4 1 109.0523 3865 8 109.0649 637.5 1 110.06 9573.6 21 115.0543 5849 13 116.0495 5983 13 117.0573 93603.5 212 118.0651 93931.3 213 119.073 34086.2 77 120.0444 927.6 2 120.0808 12408.6 28 121.0523 2975.7 6 121.0888 4534.4 10 122.0601 13119.6 29 128.0621 3553.9 8 129.0699 1944.1 4 130.0652 30403 69 131.073 26121.7 59 132.0808 295273.7 671 133.0886 13531.4 30 134.06 5458 12 134.0965 823.6 1 136.0757 30373.9 69 144.0809 18827.9 42 145.0887 3920.1 8 146.0965 439113 999 147.1043 14669.9 33 148.1119 1694.1 3 150.0916 688.2 1 160.1121 14812.9 33 162.1275 1712.3 3 //