ACCESSION: MSBNK-Eawag-EQ359008
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-000t-1900000000-fd4af660f22d20ae15c9
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
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
54.0338 C3H4N+ 1 54.0338 -0.66
55.0543 C4H7+ 1 55.0542 0.61
57.0699 C4H9+ 1 57.0699 0.93
65.0386 C5H5+ 1 65.0386 -0.41
66.0464 C5H6+ 1 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 0.14
67.0542 C5H7+ 1 67.0542 -0.7
68.0495 C4H6N+ 1 68.0495 -0.23
77.0384 C6H5+ 1 77.0386 -2.81
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.28
79.0416 C5H5N+ 1 79.0417 -0.13
79.0542 C6H7+ 1 79.0542 -0.21
80.0494 C5H6N+ 1 80.0495 -0.44
80.062 C6H8+ 1 80.0621 -0.02
81.0335 C5H5O+ 1 81.0335 -0.39
81.0573 C5H7N+ 1 81.0573 -0.01
89.0386 C7H5+ 1 89.0386 0.26
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 -0.17
93.0573 C6H7N+ 1 93.0573 0.53
93.0699 C7H9+ 1 93.0699 0.57
94.0651 C6H8N+ 1 94.0651 0.15
95.0366 C5H5NO+ 1 95.0366 0.89
95.0492 C6H7O+ 1 95.0491 0.3
95.073 C6H9N+ 1 95.073 0.83
96.0444 C5H6NO+ 1 96.0444 0
103.0542 C8H7+ 1 103.0542 -0.06
104.0495 C7H6N+ 1 104.0495 -0.15
105.0448 C6H5N2+ 1 105.0447 0.43
105.0573 C7H7N+ 1 105.0573 0.18
105.0699 C8H9+ 1 105.0699 -0.06
106.0652 C7H8N+ 1 106.0651 0.23
107.0729 C7H9N+ 1 107.073 -0.47
108.0443 C6H6NO+ 1 108.0444 -0.84
108.0809 C7H10N+ 1 108.0808 0.87
109.0522 C6H7NO+ 1 109.0522 0.23
110.06 C6H8NO+ 1 110.06 -0.18
115.0541 C9H7+ 1 115.0542 -0.93
116.0496 C8H6N+ 1 116.0495 1.33
117.0573 C8H7N+ 1 117.0573 -0.09
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.5
120.0446 C7H6NO+ 1 120.0444 1.33
120.0808 C8H10N+ 1 120.0808 0.29
121.0522 C7H7NO+ 1 121.0522 -0.37
121.0886 C8H11N+ 1 121.0886 0.16
122.0601 C7H8NO+ 1 122.06 0.33
128.0622 C10H8+ 1 128.0621 1
130.0651 C9H8N+ 1 130.0651 -0.5
131.073 C9H9N+ 1 131.073 0.38
132.0808 C9H10N+ 1 132.0808 0.26
133.0886 C9H11N+ 1 133.0886 0.07
134.0601 C8H8NO+ 1 134.06 0.15
134.0964 C9H12N+ 1 134.0964 -0.04
136.0757 C8H10NO+ 1 136.0757 0.36
138.0912 C8H12NO+ 1 138.0913 -1.02
144.0808 C10H10N+ 1 144.0808 0.03
145.0886 C10H11N+ 1 145.0886 -0.14
146.0965 C10H12N+ 1 146.0964 0.23
147.1043 C10H13N+ 1 147.1043 0.06
148.1121 C10H14N+ 1 148.1121 0.1
150.0913 C9H12NO+ 1 150.0913 -0.4
160.1121 C11H14N+ 1 160.1121 0.21
161.12 C11H15N+ 1 161.1199 0.62
162.1277 C11H16N+ 1 162.1277 0.03
176.1434 C12H18N+ 1 176.1434 0.25
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
50.0151 2292.8 2
51.0229 3549.8 4
53.0022 1585.3 1
53.0386 10811.7 12
54.0338 4095.6 4
55.0543 5922.4 6
57.0699 4630 5
65.0386 11184.4 13
66.0464 7064 8
67.0417 2465.5 2
67.0542 2829.2 3
68.0495 1778.4 2
77.0384 4993.2 5
78.0338 12063.8 14
78.0464 7227.1 8
79.0416 2988.3 3
79.0542 35939.7 42
80.0494 17790 21
80.062 2578.3 3
81.0335 1858.6 2
81.0573 4429 5
89.0386 2403.9 2
91.0543 56812.1 67
92.0495 5668.7 6
93.0573 11437.1 13
93.0699 22261.8 26
94.0651 8178.8 9
95.0366 4419.2 5
95.0492 30183.7 35
95.073 2217.8 2
96.0444 33469.1 39
103.0542 8590 10
104.0495 72633.2 85
105.0448 20052.3 23
105.0573 8400.7 9
105.0699 2515.6 2
106.0652 90815 107
107.0729 9268.6 10
108.0443 3076.5 3
108.0809 1564.5 1
109.0522 3316.3 3
110.06 4978.4 5
115.0541 3545.8 4
116.0496 1583.1 1
117.0573 27712.6 32
118.0651 65657.3 77
119.073 74741 88
120.0446 3343.4 3
120.0808 36848.6 43
121.0522 5181.6 6
121.0886 11771.1 13
122.0601 7419.1 8
128.0622 1600.8 1
130.0651 7698.5 9
131.073 12093.9 14
132.0808 517674 611
133.0886 77921.8 92
134.0601 13948 16
134.0964 6895.7 8
136.0757 17428.9 20
138.0912 925.7 1
144.0808 5208.2 6
145.0886 1878.2 2
146.0965 845563.1 999
147.1043 162034.6 191
148.1121 16376.8 19
150.0913 5001.1 5
160.1121 29801.3 35
161.12 7384.6 8
162.1277 53615 63
176.1434 16837.7 19
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