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MassBank Record: MSBNK-Eawag-EQ359006

2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ359006
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03fr-0900000000-01185511dd2c88b77e8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.89
  55.0543 C4H7+ 1 55.0542 0.42
  57.0698 C4H9+ 1 57.0699 -1.52
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0699 C5H9+ 1 69.0699 -0.39
  79.0541 C6H7+ 1 79.0542 -1.1
  80.0493 C5H6N+ 1 80.0495 -1.69
  81.0335 C5H5O+ 1 81.0335 0.23
  82.0651 C5H8N+ 1 82.0651 -0.43
  83.0855 C6H11+ 1 83.0855 -0.8
  91.0542 C7H7+ 1 91.0542 0.26
  93.0699 C7H9+ 1 93.0699 0.57
  95.0491 C6H7O+ 1 95.0491 -0.33
  96.0443 C5H6NO+ 1 96.0444 -0.73
  103.0543 C8H7+ 1 103.0542 0.52
  105.0699 C8H9+ 1 105.0699 0.13
  106.0651 C7H8N+ 1 106.0651 0.04
  107.0729 C7H9N+ 1 107.073 -0.66
  108.0444 C6H6NO+ 1 108.0444 -0.09
  108.0807 C7H10N+ 1 108.0808 -0.89
  109.0648 C7H9O+ 1 109.0648 0.17
  110.06 C6H8NO+ 1 110.06 -0.09
  119.0492 C8H7O+ 1 119.0491 0.24
  119.073 C8H9N+ 1 119.073 0.25
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0886 C8H11N+ 1 121.0886 -0.01
  122.06 C7H8NO+ 1 122.06 -0.08
  123.0678 C7H9NO+ 1 123.0679 -0.61
  132.0805 C9H10N+ 1 132.0808 -1.78
  133.0886 C9H11N+ 1 133.0886 -0.16
  134.0964 C9H12N+ 1 134.0964 -0.04
  135.1042 C9H13N+ 1 135.1043 -0.75
  136.1121 C9H14N+ 1 136.1121 -0.19
  146.0964 C10H12N+ 1 146.0964 -0.31
  147.1043 C10H13N+ 1 147.1043 0.06
  148.1121 C10H14N+ 1 148.1121 -0.04
  149.1199 C10H15N+ 1 149.1199 0.13
  150.0913 C9H12NO+ 1 150.0913 0
  160.1118 C11H14N+ 1 160.1121 -1.91
  161.1199 C11H15N+ 1 161.1199 -0.07
  162.1277 C11H16N+ 1 162.1277 -0.34
  163.1355 C11H17N+ 1 163.1356 -0.37
  176.1434 C12H18N+ 1 176.1434 -0.09
  177.1512 C12H19N+ 1 177.1512 -0.12
  192.1747 C13H22N+ 1 192.1747 0.23
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  55.0179 1943.6 1
  55.0543 23238.5 18
  57.0698 3602.3 2
  67.0542 2348.5 1
  69.0699 8586.3 6
  79.0541 5664.7 4
  80.0493 2463.1 1
  81.0335 1650 1
  82.0651 4573 3
  83.0855 4976.4 4
  91.0542 5191.6 4
  93.0699 3344.4 2
  95.0491 1774.8 1
  96.0443 3592.6 2
  103.0543 1935.6 1
  105.0699 10383 8
  106.0651 16313.1 13
  107.0729 13942.6 11
  108.0444 2113 1
  108.0807 3439.4 2
  109.0648 2979.6 2
  110.06 1792.4 1
  119.0492 1616.4 1
  119.073 3594.5 2
  120.0808 16409.8 13
  121.0886 121740.2 98
  122.06 22044.2 17
  123.0678 5007.7 4
  132.0805 17302.4 14
  133.0886 40348.7 32
  134.0964 12591.5 10
  135.1042 8258.2 6
  136.1121 6968.5 5
  146.0964 33076.5 26
  147.1043 116487.8 94
  148.1121 240899.9 195
  149.1199 92155.5 74
  150.0913 28895.6 23
  160.1118 1854.4 1
  161.1199 7212.3 5
  162.1277 1230574.4 999
  163.1355 156187 126
  176.1434 711495.9 577
  177.1512 217224.8 176
  192.1747 76410.4 62
//

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