ACCESSION: MSBNK-Eawag-EQ359004
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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
CID:68510
CH$LINK: INCHIKEY
UWKQJZCTQGMHKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
61785
CH$LINK: COMPTOX
DTXSID80207217
AC$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 60 (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: splash10-0006-0900000000-089d80ae70d451303f4a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 -0.3
57.0697 C4H9+ 1 57.0699 -3.27
59.0491 C3H7O+ 1 59.0491 -0.7
69.0698 C5H9+ 1 69.0699 -0.68
83.0854 C6H11+ 1 83.0855 -0.92
93.0698 C7H9+ 1 93.0699 -0.5
105.0699 C8H9+ 1 105.0699 0.13
111.0803 C7H11O+ 1 111.0804 -1.09
114.0913 C6H12NO+ 1 114.0913 -0.7
119.0492 C8H7O+ 1 119.0491 0.24
121.0886 C8H11N+ 1 121.0886 -0.25
122.06 C7H8NO+ 1 122.06 -0.17
133.0648 C9H9O+ 1 133.0648 0.14
135.1041 C9H13N+ 1 135.1043 -1.49
136.1122 C9H14N+ 1 136.1121 0.69
146.0964 C10H12N+ 1 146.0964 -0.31
147.1037 C10H13N+ 1 147.1043 -3.68
148.112 C10H14N+ 1 148.1121 -0.38
149.1199 C10H15N+ 1 149.1199 -0.01
162.1277 C11H16N+ 1 162.1277 -0.34
163.1355 C11H17N+ 1 163.1356 -0.37
164.1433 C11H18N+ 1 164.1434 -0.71
176.1433 C12H18N+ 1 176.1434 -0.15
177.1512 C12H19N+ 1 177.1512 -0.29
192.1746 C13H22N+ 1 192.1747 -0.24
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0179 2255 1
55.0542 17581.9 9
57.0697 3136.5 1
59.0491 5394.2 2
69.0698 12948.8 6
83.0854 48967.4 25
93.0698 2936.4 1
105.0699 11954.3 6
111.0803 7296.3 3
114.0913 4676.7 2
119.0492 6958.6 3
121.0886 35607.8 18
122.06 2284.5 1
133.0648 6377.3 3
135.1041 3142.4 1
136.1122 2168.9 1
146.0964 2770.9 1
147.1037 2197 1
148.112 46519.1 24
149.1199 45854.4 24
162.1277 234584.7 123
163.1355 413980 217
164.1433 2740.7 1
176.1433 133198.3 70
177.1512 759796 400
192.1746 1897545.8 999
//