ACCESSION: MSBNK-Eawag-EQ359009
RECORD_TITLE: 2,6-Di-tert-butylpyridine; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-0002-3900000000-6cd16ec2837f2604aa83
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
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 0.63
54.0338 C3H4N+ 1 54.0338 0.08
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.41
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 -0.01
67.0542 C5H7+ 1 67.0542 0.05
68.0494 C4H6N+ 1 68.0495 -0.82
69.0573 C4H7N+ 1 69.0573 -0.44
74.0964 C4H12N+ 1 74.0964 -0.08
77.0385 C6H5+ 1 77.0386 -1.12
78.0338 C5H4N+ 1 78.0338 -0.07
78.0464 C6H6+ 1 78.0464 -0.02
79.0416 C5H5N+ 1 79.0417 -0.26
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -0.69
80.0621 C6H8+ 1 80.0621 0.23
81.0336 C5H5O+ 1 81.0335 0.73
81.0573 C5H7N+ 1 81.0573 -0.01
82.0287 C4H4NO+ 1 82.0287 -0.12
89.0386 C7H5+ 1 89.0386 0.49
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.37
92.062 C7H8+ 1 92.0621 -0.56
93.0573 C6H7N+ 1 93.0573 0.53
93.07 C7H9+ 1 93.0699 0.89
94.0416 C6H6O+ 1 94.0413 2.59
94.0651 C6H8N+ 1 94.0651 0.15
95.0366 C5H5NO+ 1 95.0366 0.47
95.0492 C6H7O+ 1 95.0491 0.3
96.0444 C5H6NO+ 1 96.0444 0.21
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.04
105.0448 C6H5N2+ 1 105.0447 0.43
105.0573 C7H7N+ 1 105.0573 -0.29
105.0699 C8H9+ 1 105.0699 0.41
106.0651 C7H8N+ 1 106.0651 0.14
107.0729 C7H9N+ 1 107.073 -0.29
108.0445 C6H6NO+ 1 108.0444 0.92
109.0523 C6H7NO+ 1 109.0522 0.69
109.0649 C7H9O+ 1 109.0648 1
110.06 C6H8NO+ 1 110.06 -0.18
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.12
117.0573 C8H7N+ 1 117.0573 0.17
118.0651 C8H8N+ 1 118.0651 0.04
119.073 C8H9N+ 1 119.073 0.41
120.0444 C7H6NO+ 1 120.0444 -0.09
120.0808 C8H10N+ 1 120.0808 0.37
121.0523 C7H7NO+ 1 121.0522 0.45
121.0888 C8H11N+ 1 121.0886 1.23
122.0601 C7H8NO+ 1 122.06 0.24
128.0621 C10H8+ 1 128.0621 0.22
129.0699 C10H9+ 1 129.0699 0.49
130.0652 C9H8N+ 1 130.0651 0.57
131.073 C9H9N+ 1 131.073 0.45
132.0808 C9H10N+ 1 132.0808 0.41
133.0886 C9H11N+ 1 133.0886 0.29
134.06 C8H8NO+ 1 134.06 -0.08
134.0965 C9H12N+ 1 134.0964 0.33
136.0757 C8H10NO+ 1 136.0757 0.44
144.0809 C10H10N+ 1 144.0808 0.58
145.0887 C10H11N+ 1 145.0886 0.89
146.0965 C10H12N+ 1 146.0964 0.3
147.1043 C10H13N+ 1 147.1043 0.06
148.1119 C10H14N+ 1 148.1121 -1.05
150.0916 C9H12NO+ 1 150.0913 2
160.1121 C11H14N+ 1 160.1121 0.03
162.1275 C11H16N+ 1 162.1277 -1.15
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
50.0151 10999.4 25
51.0229 11684.4 26
53.0023 3157.7 7
53.0386 25284.3 57
54.0338 5457.2 12
55.0179 2156.4 4
55.0543 847.8 1
57.0699 2823.2 6
65.0386 33127.6 75
66.0464 12469.4 28
67.0417 3015.7 6
67.0542 2481.2 5
68.0494 4110.5 9
69.0573 682.7 1
74.0964 781.9 1
77.0385 18618.2 42
78.0338 28780.2 65
78.0464 16829 38
79.0416 4061 9
79.0542 35333.1 80
80.0494 18223.7 41
80.0621 1900 4
81.0336 4103.9 9
81.0573 3076.1 6
82.0287 667.6 1
89.0386 5903.3 13
90.0464 3682.8 8
91.0543 146764.2 333
92.0495 7618.6 17
92.062 798 1
93.0573 13441.5 30
93.07 7253.9 16
94.0416 452.7 1
94.0651 6762.7 15
95.0366 5800.9 13
95.0492 73995.8 168
96.0444 102518.6 233
103.0543 9016.9 20
104.0495 190341.7 433
105.0448 51170.5 116
105.0573 9830.3 22
105.0699 3845.6 8
106.0651 64222.2 146
107.0729 4945.9 11
108.0445 600.4 1
109.0523 3865 8
109.0649 637.5 1
110.06 9573.6 21
115.0543 5849 13
116.0495 5983 13
117.0573 93603.5 212
118.0651 93931.3 213
119.073 34086.2 77
120.0444 927.6 2
120.0808 12408.6 28
121.0523 2975.7 6
121.0888 4534.4 10
122.0601 13119.6 29
128.0621 3553.9 8
129.0699 1944.1 4
130.0652 30403 69
131.073 26121.7 59
132.0808 295273.7 671
133.0886 13531.4 30
134.06 5458 12
134.0965 823.6 1
136.0757 30373.9 69
144.0809 18827.9 42
145.0887 3920.1 8
146.0965 439113 999
147.1043 14669.9 33
148.1119 1694.1 3
150.0916 688.2 1
160.1121 14812.9 33
162.1275 1712.3 3
//