ACCESSION: MSBNK-Eawag-EQ365208
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3652
CH$NAME: Ethoxyquin
CH$NAME: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO
CH$EXACT_MASS: 217.14666
CH$SMILES: CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C
CH$IUPAC: InChI=1S/C14H19NO/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13/h6-9,15H,5H2,1-4H3
CH$LINK: CAS
91-53-2
CH$LINK: CHEBI
77323
CH$LINK: PUBCHEM
CID:3293
CH$LINK: INCHIKEY
DECIPOUIJURFOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3177
CH$LINK: COMPTOX
DTXSID9020582
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 218.1537
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539
MS$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: splash10-0159-4900000000-29f53200e56ee7740ec2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 1.05
52.0309 C4H4+ 1 52.0308 2.08
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 1.11
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.61
56.0495 C3H6N+ 1 56.0495 -0.1
62.0151 C5H2+ 1 62.0151 0.3
63.023 C5H3+ 1 63.0229 0.37
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.43
67.0417 C4H5N+ 1 67.0417 0.14
67.0543 C5H7+ 1 67.0542 0.5
68.0131 C3H2NO+ 1 68.0131 0.29
68.0255 C4H4O+ 1 68.0257 -2.3
68.0495 C4H6N+ 1 68.0495 0.06
75.023 C6H3+ 1 75.0229 0.45
76.0183 C5H2N+ 1 76.0182 2.03
76.0306 C6H4+ 1 76.0308 -1.99
77.0386 C6H5+ 1 77.0386 -0.22
78.0339 C5H4N+ 1 78.0338 0.44
78.0464 C6H6+ 1 78.0464 0.49
79.0417 C5H5N+ 1 79.0417 0.37
79.0542 C6H7+ 1 79.0542 0.3
80.0131 C4H2NO+ 1 80.0131 0.75
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.36
81.0573 C5H7N+ 1 81.0573 0.61
81.0699 C6H9+ 1 81.0699 0.29
82.0653 C5H8N+ 1 82.0651 1.76
83.0366 C4H5NO+ 1 83.0366 -0.06
89.0386 C7H5+ 1 89.0386 0.49
90.034 C6H4N+ 1 90.0338 1.6
90.0465 C7H6+ 1 90.0464 0.98
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 1 92.0495 0.59
92.0622 C7H8+ 1 92.0621 1.5
93.0574 C6H7N+ 1 93.0573 0.85
93.07 C7H9+ 1 93.0699 1.86
94.0414 C6H6O+ 1 94.0413 0.89
94.0652 C6H8N+ 1 94.0651 1
95.0492 C6H7O+ 1 95.0491 0.72
96.0444 C5H6NO+ 1 96.0444 0.41
101.0387 C8H5+ 1 101.0386 1.12
102.0465 C8H6+ 1 102.0464 0.87
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.43
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.91
105.0574 C7H7N+ 1 105.0573 0.76
105.07 C8H9+ 1 105.0699 0.7
106.0415 C7H6O+ 1 106.0413 1.54
106.0652 C7H8N+ 1 106.0651 0.61
107.0492 C7H7O+ 1 107.0491 0.74
108.0444 C6H6NO+ 1 108.0444 0.28
109.0524 C6H7NO+ 1 109.0522 1.88
110.0601 C6H8NO+ 1 110.06 0.54
111.0316 C5H5NO2+ 1 111.0315 0.9
111.0441 C6H7O2+ 1 111.0441 0.4
114.0465 C9H6+ 1 114.0464 0.6
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 0.55
116.0621 C9H8+ 1 116.0621 0.33
117.0574 C8H7N+ 1 117.0573 0.59
118.0652 C8H8N+ 1 118.0651 0.46
119.0493 C8H7O+ 1 119.0491 1.17
119.0731 C8H9N+ 1 119.073 0.92
120.0446 C7H6NO+ 1 120.0444 1.75
120.0808 C8H10N+ 1 120.0808 -0.05
121.0398 C6H5N2O+ 1 121.0396 1.16
121.0651 C8H9O+ 1 121.0648 2.88
122.0601 C7H8NO+ 1 122.06 0.65
126.0467 C10H6+ 1 126.0464 2.37
127.0543 C10H7+ 1 127.0542 0.5
128.0496 C9H6N+ 1 128.0495 0.97
128.0621 C10H8+ 1 128.0621 0.61
129.0448 C8H5N2+ 1 129.0447 0.43
129.07 C10H9+ 1 129.0699 0.88
130.0653 C9H8N+ 1 130.0651 1.11
131.0493 C9H7O+ 1 131.0491 0.83
131.0731 C9H9N+ 1 131.073 0.91
132.0445 C8H6NO+ 1 132.0444 0.68
132.057 C9H8O+ 1 132.057 0.33
132.0809 C9H10N+ 1 132.0808 0.87
133.0523 C8H7NO+ 1 133.0522 0.71
134.06 C8H8NO+ 1 134.06 -0.08
139.0544 C11H7+ 1 139.0542 1.25
140.0494 C10H6N+ 1 140.0495 -0.68
141.0573 C10H7N+ 1 141.0573 0.07
141.0699 C11H9+ 1 141.0699 0.24
142.0652 C10H8N+ 1 142.0651 0.73
143.0731 C10H9N+ 1 143.073 0.76
144.0445 C9H6NO+ 1 144.0444 0.62
144.056 C8H6N3+ 1 144.0556 2.54
144.0809 C10H10N+ 1 144.0808 0.86
145.0524 C9H7NO+ 1 145.0522 1.27
145.065 C10H9O+ 1 145.0648 1.51
145.0888 C10H11N+ 1 145.0886 1.24
146.0601 C9H8NO+ 1 146.06 0.68
146.0965 C10H12N+ 1 146.0964 0.64
147.0678 C9H9NO+ 1 147.0679 -0.44
148.0758 C9H10NO+ 1 148.0757 0.94
152.0623 C12H8+ 1 152.0621 1.7
154.0654 C11H8N+ 1 154.0651 1.78
155.0605 C10H7N2+ 1 155.0604 0.61
156.0809 C11H10N+ 1 156.0808 0.92
157.065 C11H9O+ 1 157.0648 1.39
157.0887 C11H11N+ 1 157.0886 0.89
158.0603 C10H8NO+ 1 158.06 1.64
158.0967 C11H12N+ 1 158.0964 1.99
159.068 C10H9NO+ 1 159.0679 1.04
160.0758 C10H10NO+ 1 160.0757 0.75
162.0552 C9H8NO2+ 1 162.055 1.7
172.0759 C11H10NO+ 1 172.0757 1.39
173.0839 C11H11NO+ 1 173.0835 1.99
174.0915 C11H12NO+ 1 174.0913 0.86
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
50.0151 125044.2 59
51.023 95623.6 45
52.0182 21311.2 10
52.0309 6312.7 3
53.0022 36424.7 17
53.0386 404496 192
53.9975 8485.9 4
54.0339 62943.5 29
55.0179 108193.8 51
55.0543 36397.1 17
56.0495 15060.8 7
62.0151 15467.7 7
63.023 202282.4 96
64.0308 6668.3 3
65.0386 924703.5 439
66.0464 117318.5 55
67.0417 63625.8 30
67.0543 92438.7 43
68.0131 32417.3 15
68.0255 4192.5 1
68.0495 7512.1 3
75.023 29557 14
76.0183 4843.2 2
76.0306 9242.1 4
77.0386 390684.6 185
78.0339 41872.2 19
78.0464 385892.7 183
79.0417 116946.7 55
79.0542 631609.5 300
80.0131 22171.3 10
80.0495 326706.3 155
81.0335 86370.5 41
81.0573 28408.7 13
81.0699 5572.7 2
82.0653 5544.8 2
83.0366 5869.7 2
89.0386 759836.2 361
90.034 21827 10
90.0465 262290.3 124
91.0543 1545363.9 734
92.0495 55226.1 26
92.0622 3946.3 1
93.0574 165126.7 78
93.07 30331.6 14
94.0414 66578.9 31
94.0652 90524.4 43
95.0492 1184026.8 562
96.0444 115091.7 54
101.0387 5777.4 2
102.0465 74896 35
103.0543 674783.8 320
104.0495 807024.4 383
105.0336 67369.6 32
105.0448 739261.6 351
105.0574 372616.1 177
105.07 155611.5 73
106.0415 40414.1 19
106.0652 227615 108
107.0492 286581.4 136
108.0444 53628.5 25
109.0524 53127.2 25
110.0601 44927.9 21
111.0316 23139.9 10
111.0441 15311.7 7
114.0465 5680.4 2
115.0543 1066082 506
116.0495 212141.8 100
116.0621 117110.6 55
117.0574 1936333.1 920
118.0652 866081.4 411
119.0493 26333.2 12
119.0731 20129.8 9
120.0446 19414.4 9
120.0808 34217.6 16
121.0398 14964.5 7
121.0651 4442.9 2
122.0601 48119.5 22
126.0467 28943.6 13
127.0543 57548.9 27
128.0496 95767 45
128.0621 433588 206
129.0448 30678.5 14
129.07 156312.9 74
130.0653 2101897.8 999
131.0493 108248 51
131.0731 1403609.2 667
132.0445 81735.3 38
132.057 24909 11
132.0809 273280.6 129
133.0523 390487.4 185
134.06 100868 47
139.0544 19946.1 9
140.0494 32463.4 15
141.0573 26435.4 12
141.0699 24690.8 11
142.0652 93876.8 44
143.0731 288484.1 137
144.0445 97833.3 46
144.056 44221.1 21
144.0809 348170.1 165
145.0524 82013.3 38
145.065 54672.4 25
145.0888 266582.6 126
146.0601 688099.5 327
146.0965 143565.7 68
147.0678 16607.7 7
148.0758 9671.5 4
152.0623 5660.5 2
154.0654 22252.8 10
155.0605 109720.4 52
156.0809 105334.3 50
157.065 56189.4 26
157.0887 40737.3 19
158.0603 69061.1 32
158.0967 29863.1 14
159.068 455037.7 216
160.0758 436341.2 207
162.0552 9777.5 4
172.0759 33368.5 15
173.0839 85672.8 40
174.0915 199209.6 94
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