ACCESSION: MSBNK-Eawag-EQ359003
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-a1578d8fd0c7229fa79a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.3
  59.0491 C3H7O+ 1 59.0491 -0.19
  69.0698 C5H9+ 1 69.0699 -0.82
  83.0855 C6H11+ 1 83.0855 -0.56
  111.0804 C7H11O+ 1 111.0804 -0.19
  114.0914 C6H12NO+ 1 114.0913 0.17
  119.0491 C8H7O+ 1 119.0491 -0.51
  121.0885 C8H11N+ 1 121.0886 -1.08
  133.0648 C9H9O+ 1 133.0648 -0.01
  162.1273 C11H16N+ 1 162.1277 -2.69
  163.1355 C11H17N+ 1 163.1356 -0.19
  176.143 C12H18N+ 1 176.1434 -1.96
  177.1512 C12H19N+ 1 177.1512 0.05
  192.1747 C13H22N+ 1 192.1747 -0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0542 8293.6 2
  59.0491 7090.2 1
  69.0698 8108.2 2
  83.0855 63387.9 17
  111.0804 29741.8 8
  114.0914 8131.2 2
  119.0491 7611.4 2
  121.0885 3789.3 1
  133.0648 9275.9 2
  162.1273 24384.4 6
  163.1355 93290.6 26
  176.143 14122.8 3
  177.1512 196201.2 54
  192.1747 3568640 999
//