ACCESSION: MSBNK-Eawag-EQ365209
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 180; 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.0 min
AC$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: splash10-0159-8900000000-c30df52c0104a240a165
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.023 C4H3+ 1 51.0229 0.85
52.0181 C3H2N+ 1 52.0182 -0.49
52.0308 C4H4+ 1 52.0308 1.12
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 1.2
53.9975 C2NO+ 1 53.9974 0.93
54.0339 C3H4N+ 1 54.0338 0.45
55.0179 C3H3O+ 1 55.0178 1.25
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 0.44
62.0151 C5H2+ 1 62.0151 0.14
63.023 C5H3+ 1 63.0229 0.53
64.0308 C5H4+ 1 64.0308 0.76
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.58
67.0417 C4H5N+ 1 67.0417 0.44
67.0542 C5H7+ 1 67.0542 0.35
68.0131 C3H2NO+ 1 68.0131 0.29
68.0256 C4H4O+ 1 68.0257 -0.68
68.0494 C4H6N+ 1 68.0495 -0.38
68.997 C3HO2+ 1 68.9971 -1.68
75.0229 C6H3+ 1 75.0229 -0.22
76.0182 C5H2N+ 1 76.0182 0.32
76.0307 C6H4+ 1 76.0308 -0.28
77.0386 C6H5+ 1 77.0386 -0.09
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.36
79.0416 C5H5N+ 1 79.0417 -0.13
79.0543 C6H7+ 1 79.0542 0.42
80.0495 C5H6N+ 1 80.0495 0.05
81.0336 C5H5O+ 1 81.0335 0.97
81.0573 C5H7N+ 1 81.0573 -0.13
82.0413 C5H6O+ 1 82.0413 0.29
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 0.37
93.0574 C6H7N+ 1 93.0573 1.28
93.07 C7H9+ 1 93.0699 0.89
94.0414 C6H6O+ 1 94.0413 0.89
94.0652 C6H8N+ 1 94.0651 1.22
95.0492 C6H7O+ 1 95.0491 0.72
96.0445 C5H6NO+ 1 96.0444 0.73
101.0387 C8H5+ 1 101.0386 1.62
102.0464 C8H6+ 1 102.0464 0.38
103.0543 C8H7+ 1 103.0542 0.71
104.0495 C7H6N+ 1 104.0495 0.52
105.0335 C7H5O+ 1 105.0335 0.37
105.0448 C6H5N2+ 1 105.0447 0.91
105.0573 C7H7N+ 1 105.0573 0.37
105.07 C8H9+ 1 105.0699 0.89
106.0415 C7H6O+ 1 106.0413 1.36
106.0652 C7H8N+ 1 106.0651 0.42
107.0492 C7H7O+ 1 107.0491 0.36
108.0445 C6H6NO+ 1 108.0444 0.74
109.0523 C6H7NO+ 1 109.0522 0.69
110.0602 C6H8NO+ 1 110.06 1.18
111.0315 C5H5NO2+ 1 111.0315 0.27
111.044 C6H7O2+ 1 111.0441 -0.23
112.0392 C5H6NO2+ 1 112.0393 -1.03
114.0464 C9H6+ 1 114.0464 -0.1
115.0543 C9H7+ 1 115.0542 0.99
116.0495 C8H6N+ 1 116.0495 0.64
116.0621 C9H8+ 1 116.0621 0.59
117.0574 C8H7N+ 1 117.0573 0.59
118.0652 C8H8N+ 1 118.0651 0.38
119.0493 C8H7O+ 1 119.0491 1.5
120.0446 C7H6NO+ 1 120.0444 1.66
120.0809 C8H10N+ 1 120.0808 1.12
121.0396 C6H5N2O+ 1 121.0396 -0.49
122.0603 C7H8NO+ 1 122.06 2.37
126.0465 C10H6+ 1 126.0464 0.78
127.0543 C10H7+ 1 127.0542 0.5
128.0496 C9H6N+ 1 128.0495 0.58
128.0622 C10H8+ 1 128.0621 0.85
129.0448 C8H5N2+ 1 129.0447 0.89
129.0699 C10H9+ 1 129.0699 -0.05
130.0653 C9H8N+ 1 130.0651 1.03
131.0493 C9H7O+ 1 131.0491 1.13
131.0731 C9H9N+ 1 131.073 0.91
132.0444 C8H6NO+ 1 132.0444 0.38
132.057 C9H8O+ 1 132.057 0.1
132.0809 C9H10N+ 1 132.0808 0.64
133.0523 C8H7NO+ 1 133.0522 0.64
134.0602 C8H8NO+ 1 134.06 0.97
139.0545 C11H7+ 1 139.0542 2.04
140.0497 C10H6N+ 1 140.0495 1.39
141.0575 C10H7N+ 1 141.0573 1.13
141.0701 C11H9+ 1 141.0699 1.3
142.0652 C10H8N+ 1 142.0651 0.59
143.0731 C10H9N+ 1 143.073 0.83
144.0446 C9H6NO+ 1 144.0444 1.8
144.0809 C10H10N+ 1 144.0808 0.86
145.0525 C9H7NO+ 1 145.0522 1.83
145.0649 C10H9O+ 1 145.0648 0.61
145.0887 C10H11N+ 1 145.0886 0.89
146.0601 C9H8NO+ 1 146.06 0.68
146.0965 C10H12N+ 1 146.0964 0.44
148.0758 C9H10NO+ 1 148.0757 0.67
152.0622 C12H8+ 1 152.0621 0.98
154.0652 C11H8N+ 1 154.0651 0.61
155.0605 C10H7N2+ 1 155.0604 0.74
156.0811 C11H10N+ 1 156.0808 1.76
157.0652 C11H9O+ 1 157.0648 2.86
158.0601 C10H8NO+ 1 158.06 0.31
159.0681 C10H9NO+ 1 159.0679 1.22
160.0757 C10H10NO+ 1 160.0757 0.19
162.0551 C9H8NO2+ 1 162.055 0.71
172.0759 C11H10NO+ 1 172.0757 1.22
173.0837 C11H11NO+ 1 173.0835 1.01
174.0918 C11H12NO+ 1 174.0913 2.52
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
50.0152 311649.1 134
51.023 304843.5 131
52.0181 29929 12
52.0308 24564.9 10
53.0023 78228.5 33
53.0386 480420.6 207
53.9975 21173.5 9
54.0339 70346.8 30
55.0179 90982.9 39
55.0542 15855.2 6
56.0495 6458.6 2
62.0151 64302.3 27
63.023 481602.9 207
64.0308 36114.8 15
65.0386 1279810 552
66.0464 168523.5 72
67.0417 74172.4 32
67.0542 51910.4 22
68.0131 16640.9 7
68.0256 5186.3 2
68.0494 6698.5 2
68.997 4683.1 2
75.0229 88992.4 38
76.0182 6901.2 2
76.0307 28634 12
77.0386 599503.1 258
78.0338 93541.8 40
78.0464 482498.5 208
79.0416 103063.4 44
79.0543 340590.2 147
80.0495 316821.7 136
81.0336 73711.5 31
81.0573 16104.8 6
82.0413 4852.7 2
89.0386 1247774.4 538
90.034 31901.7 13
90.0465 465060.7 200
91.0543 1262780 545
92.0495 59499.9 25
93.0574 127591.2 55
93.07 8749.5 3
94.0414 61991.5 26
94.0652 23600.3 10
95.0492 1409054.6 608
96.0445 189859.9 81
101.0387 17103.8 7
102.0464 156925.7 67
103.0543 895152.1 386
104.0495 782091.6 337
105.0335 73965.8 31
105.0448 823475.3 355
105.0573 132423.7 57
105.07 48895.7 21
106.0415 25371.1 10
106.0652 74555.1 32
107.0492 127138.2 54
108.0445 20649.5 8
109.0523 19088.1 8
110.0602 21987.9 9
111.0315 23138.1 9
111.044 6688.1 2
112.0392 3472.7 1
114.0464 15133.6 6
115.0543 989565.5 427
116.0495 154671 66
116.0621 80009.7 34
117.0574 1389837.8 600
118.0652 312443.5 134
119.0493 17842.7 7
120.0446 15573.3 6
120.0809 6678.3 2
121.0396 6801.1 2
122.0603 4916.5 2
126.0465 56155 24
127.0543 64028.1 27
128.0496 95972.8 41
128.0622 441118.6 190
129.0448 42130.2 18
129.0699 57057.9 24
130.0653 2313435 999
131.0493 95151.6 41
131.0731 511343.6 220
132.0444 52164.8 22
132.057 25152.5 10
132.0809 62100.5 26
133.0523 125978 54
134.0602 38609.1 16
139.0545 26577.9 11
140.0497 41119 17
141.0575 29269.1 12
141.0701 8859.2 3
142.0652 52812.3 22
143.0731 155657.8 67
144.0446 49788.4 21
144.0809 312817.4 135
145.0525 40094.5 17
145.0649 39330 16
145.0887 79199.8 34
146.0601 178256.5 76
146.0965 25234.6 10
148.0758 4070.1 1
152.0622 5824.3 2
154.0652 22712.3 9
155.0605 85655.6 36
156.0811 56184.1 24
157.0652 6796.4 2
158.0601 56148.7 24
159.0681 133585.2 57
160.0757 43138.5 18
162.0551 5244.8 2
172.0759 29546.9 12
173.0837 20656.1 8
174.0918 3747.3 1
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