ACCESSION: MSBNK-Eawag-EQ359007
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-0002-0900000000-42a942ca660aa8a0900a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 0.36
53.0385 C4H5+ 1 53.0386 -1.26
54.0338 C3H4N+ 1 54.0338 -1.21
55.0178 C3H3O+ 1 55.0178 -0.2
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.44
57.0698 C4H9+ 1 57.0699 -0.82
58.0651 C3H8N+ 1 58.0651 0.25
59.0491 C3H7O+ 1 59.0491 -1.21
65.0385 C5H5+ 1 65.0386 -1.64
66.0464 C5H6+ 1 66.0464 0.73
67.0542 C5H7+ 1 67.0542 -1.14
69.0698 C5H9+ 1 69.0699 -0.68
77.0384 C6H5+ 1 77.0386 -2.55
78.0337 C5H4N+ 1 78.0338 -2.12
78.0463 C6H6+ 1 78.0464 -1.05
79.0542 C6H7+ 1 79.0542 -0.46
80.0494 C5H6N+ 1 80.0495 -0.32
80.0621 C6H8+ 1 80.0621 0.23
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 0.49
82.0651 C5H8N+ 1 82.0651 0.05
83.0364 C4H5NO+ 1 83.0366 -1.51
91.0542 C7H7+ 1 91.0542 0.15
92.0496 C6H6N+ 1 92.0495 0.92
93.0573 C6H7N+ 1 93.0573 0.53
93.0699 C7H9+ 1 93.0699 0.57
94.0652 C6H8N+ 1 94.0651 0.26
95.0365 C5H5NO+ 1 95.0366 -0.48
95.0491 C6H7O+ 1 95.0491 -0.33
95.0729 C6H9N+ 1 95.073 -0.74
96.0443 C5H6NO+ 1 96.0444 -0.84
103.0542 C8H7+ 1 103.0542 -0.26
104.0494 C7H6N+ 1 104.0495 -0.25
105.0447 C6H5N2+ 1 105.0447 0.05
105.0571 C7H7N+ 1 105.0573 -1.53
105.0698 C8H9+ 1 105.0699 -0.92
106.0651 C7H8N+ 1 106.0651 0.04
107.0729 C7H9N+ 1 107.073 -0.1
108.0443 C6H6NO+ 1 108.0444 -0.46
108.0806 C7H10N+ 1 108.0808 -1.53
109.0523 C6H7NO+ 1 109.0522 0.41
109.0648 C7H9O+ 1 109.0648 -0.01
110.0602 C6H8NO+ 1 110.06 1.45
117.0573 C8H7N+ 1 117.0573 -0.09
117.0699 C9H9+ 1 117.0699 0.11
118.0651 C8H8N+ 1 118.0651 -0.3
119.073 C8H9N+ 1 119.073 0.33
120.0808 C8H10N+ 1 120.0808 0.2
121.0523 C7H7NO+ 1 121.0522 0.53
121.0886 C8H11N+ 1 121.0886 -0.01
122.06 C7H8NO+ 1 122.06 -0.08
123.0678 C7H9NO+ 1 123.0679 -0.21
124.0757 C7H10NO+ 1 124.0757 -0.24
130.0649 C9H8N+ 1 130.0651 -1.81
131.0729 C9H9N+ 1 131.073 -0.01
132.0808 C9H10N+ 1 132.0808 0.18
133.0886 C9H11N+ 1 133.0886 -0.08
134.06 C8H8NO+ 1 134.06 -0.15
134.0964 C9H12N+ 1 134.0964 -0.27
135.1041 C9H13N+ 1 135.1043 -0.89
136.0758 C8H10NO+ 1 136.0757 1.03
136.1121 C9H14N+ 1 136.1121 -0.19
138.0913 C8H12NO+ 1 138.0913 -0.15
144.0805 C10H10N+ 1 144.0808 -1.57
146.0964 C10H12N+ 1 146.0964 0.1
147.1042 C10H13N+ 1 147.1043 -0.14
148.112 C10H14N+ 1 148.1121 -0.38
149.1198 C10H15N+ 1 149.1199 -0.54
150.0914 C9H12NO+ 1 150.0913 0.06
160.1121 C11H14N+ 1 160.1121 0.09
161.1199 C11H15N+ 1 161.1199 0.12
162.1277 C11H16N+ 1 162.1277 -0.22
163.1353 C11H17N+ 1 163.1356 -1.54
176.1434 C12H18N+ 1 176.1434 0.08
177.1513 C12H19N+ 1 177.1512 0.28
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
51.0228 956.3 1
53.0022 1660.9 2
53.0385 3386.3 5
54.0338 1590.6 2
55.0178 2448 4
55.0542 12033.8 21
56.0495 856.3 1
57.0698 3850.5 6
58.0651 701.5 1
59.0491 617.5 1
65.0385 5122.7 9
66.0464 2754.6 4
67.0542 1653.4 2
69.0698 2733.3 4
77.0384 2723.2 4
78.0337 3106.7 5
78.0463 888.9 1
79.0542 21492.5 38
80.0494 10400.2 18
80.0621 2599.7 4
81.0335 697.5 1
81.0573 4502.2 7
82.0651 2690.4 4
83.0364 829.6 1
91.0542 17894.5 31
92.0496 2972 5
93.0573 5180.8 9
93.0699 24038 42
94.0652 6550.6 11
95.0365 2669.8 4
95.0491 6967.5 12
95.0729 3104.2 5
96.0443 7241.7 12
103.0542 6009.2 10
104.0494 6172.8 10
105.0447 5772 10
105.0571 3603.8 6
105.0698 4797.9 8
106.0651 77770.5 137
107.0729 13053.2 23
108.0443 2597.5 4
108.0806 3270.1 5
109.0523 991.7 1
109.0648 639.1 1
110.0602 3402.7 6
117.0573 934 1
117.0699 2444.7 4
118.0651 13099.2 23
119.073 51004.9 90
120.0808 60893.3 107
121.0523 2717.9 4
121.0886 49391.9 87
122.06 13278.3 23
123.0678 2400.8 4
124.0757 821 1
130.0649 1930.7 3
131.0729 1606.5 2
132.0808 293123.8 519
133.0886 185583.6 328
134.06 9348.6 16
134.0964 22839.4 40
135.1041 3274.7 5
136.0758 2505.9 4
136.1121 4906.8 8
138.0913 4079.9 7
144.0805 629.9 1
146.0964 489147.3 866
147.1042 551426.4 976
148.112 113142.4 200
149.1198 9585.5 16
150.0914 24466.4 43
160.1121 12448 22
161.1199 27108.8 48
162.1277 564051.6 999
163.1353 5466.7 9
176.1434 288565.5 511
177.1513 5902.7 10
//