ACCESSION: MSBNK-Eawag-EQ359001
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-0900000000-f22fe122d42ac05d9c49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.19
  83.0855 C6H11+ 1 83.0855 -0.8
  111.0804 C7H11O+ 1 111.0804 -0.64
  114.0914 C6H12NO+ 1 114.0913 0.08
  162.1271 C11H16N+ 1 162.1277 -4.11
  192.1747 C13H22N+ 1 192.1747 0.02
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  59.0491 8108.7 1
  83.0855 10711.9 2
  111.0804 12306.7 2
  114.0914 6048.6 1
  162.1271 9832.3 2
  192.1747 4113999.5 999
//