ACCESSION: MSBNK-Eawag-EQ365206
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-01wb-0900000000-6ac6089762818c098d38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0228 C4H3+ 1 51.0229 -1.7
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.63
53.9976 C2NO+ 1 53.9974 2.59
54.0338 C3H4N+ 1 54.0338 -0.1
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.97
56.0495 C3H6N+ 1 56.0495 1.15
57.0699 C4H9+ 1 57.0699 0.93
59.0491 C3H7O+ 1 59.0491 0.15
65.0386 C5H5+ 1 65.0386 0.36
66.0464 C5H6+ 1 66.0464 0.58
67.0542 C5H7+ 1 67.0542 0.2
68.0131 C3H2NO+ 1 68.0131 0.15
68.0493 C4H6N+ 1 68.0495 -2.73
69.0336 C4H5O+ 1 69.0335 1.87
69.0699 C5H9+ 1 69.0699 0.19
70.0288 C3H4NO+ 1 70.0287 0.85
77.0385 C6H5+ 1 77.0386 -1.38
78.0336 C5H4N+ 1 78.0338 -3.02
78.0464 C6H6+ 1 78.0464 0.62
79.0542 C6H7+ 1 79.0542 0.17
80.0495 C5H6N+ 1 80.0495 0.05
81.0336 C5H5O+ 1 81.0335 1.1
81.0574 C5H7N+ 1 81.0573 0.73
81.07 C6H9+ 1 81.0699 1.15
82.0289 C4H4NO+ 1 82.0287 1.34
82.0651 C5H8N+ 1 82.0651 0.05
83.0365 C4H5NO+ 1 83.0366 -1.15
83.0491 C5H7O+ 1 83.0491 0.11
83.0855 C6H11+ 1 83.0855 -0.68
84.0444 C4H6NO+ 1 84.0444 0.59
89.0386 C7H5+ 1 89.0386 -0.07
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 1 92.0495 0.48
92.0623 C7H8+ 1 92.0621 2.59
93.0336 C6H5O+ 1 93.0335 1.38
93.0574 C6H7N+ 1 93.0573 1.18
93.07 C7H9+ 1 93.0699 0.89
94.0415 C6H6O+ 1 94.0413 1.53
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 0.62
96.0445 C5H6NO+ 1 96.0444 0.73
102.0464 C8H6+ 1 102.0464 0.18
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.52
105.0448 C6H5N2+ 1 105.0447 1.1
105.0574 C7H7N+ 1 105.0573 1.04
105.07 C8H9+ 1 105.0699 0.98
106.0652 C7H8N+ 1 106.0651 0.8
107.0492 C7H7O+ 1 107.0491 0.55
108.0444 C6H6NO+ 1 108.0444 0.55
108.0809 C7H10N+ 1 108.0808 1.15
109.0523 C6H7NO+ 1 109.0522 0.78
110.0602 C6H8NO+ 1 110.06 1.09
111.0441 C6H7O2+ 1 111.0441 0.4
115.0543 C9H7+ 1 115.0542 0.72
116.0495 C8H6N+ 1 116.0495 0.47
116.062 C9H8+ 1 116.0621 -0.27
117.0574 C8H7N+ 1 117.0573 0.59
117.0699 C9H9+ 1 117.0699 0.28
118.0652 C8H8N+ 1 118.0651 0.54
119.0731 C8H9N+ 1 119.073 1.09
119.0855 C9H11+ 1 119.0855 0.11
120.0809 C8H10N+ 1 120.0808 0.87
121.0398 C6H5N2O+ 1 121.0396 1.08
121.0649 C8H9O+ 1 121.0648 1.06
121.1013 C9H13+ 1 121.1012 1.35
122.0601 C7H8NO+ 1 122.06 0.57
128.0495 C9H6N+ 1 128.0495 0.11
128.0621 C10H8+ 1 128.0621 0.69
129.0699 C10H9+ 1 129.0699 0.41
130.0653 C9H8N+ 1 130.0651 1.11
130.0779 C10H10+ 1 130.0777 1.6
131.0493 C9H7O+ 1 131.0491 0.83
131.0731 C9H9N+ 1 131.073 0.91
131.0857 C10H11+ 1 131.0855 1.4
132.0445 C8H6NO+ 1 132.0444 0.83
132.0809 C9H10N+ 1 132.0808 0.94
133.0523 C8H7NO+ 1 133.0522 0.71
134.0601 C8H8NO+ 1 134.06 0.67
135.0679 C8H9NO+ 1 135.0679 0.26
136.0756 C8H10NO+ 1 136.0757 -0.52
137.0835 C8H11NO+ 1 137.0835 0.18
141.0699 C11H9+ 1 141.0699 0.02
142.0652 C10H8N+ 1 142.0651 0.8
143.0495 C10H7O+ 1 143.0491 2.16
143.0731 C10H9N+ 1 143.073 1.18
143.0856 C11H11+ 1 143.0855 0.51
144.0559 C8H6N3+ 1 144.0556 1.85
144.0809 C10H10N+ 1 144.0808 0.86
145.0524 C9H7NO+ 1 145.0522 1.2
145.065 C10H9O+ 1 145.0648 1.51
145.0888 C10H11N+ 1 145.0886 1.03
145.1013 C11H13+ 1 145.1012 0.57
146.0602 C9H8NO+ 1 146.06 0.89
146.0966 C10H12N+ 1 146.0964 0.85
147.068 C9H9NO+ 1 147.0679 0.64
148.0758 C9H10NO+ 1 148.0757 0.47
149.0836 C9H11NO+ 1 149.0835 0.37
150.0915 C9H12NO+ 1 150.0913 1.26
153.07 C12H9+ 1 153.0699 0.61
155.0604 C10H7N2+ 1 155.0604 0.16
155.0856 C12H11+ 1 155.0855 0.6
156.081 C11H10N+ 1 156.0808 1.12
157.065 C11H9O+ 1 157.0648 1.01
157.0888 C11H11N+ 1 157.0886 0.95
158.0725 C11H10O+ 1 158.0726 -0.67
158.0966 C11H12N+ 1 158.0964 1.04
159.068 C10H9NO+ 1 159.0679 0.91
160.0758 C10H10NO+ 1 160.0757 0.75
161.0836 C10H11NO+ 1 161.0835 0.71
161.1203 C11H15N+ 1 161.1199 2.54
162.0914 C10H12NO+ 1 162.0913 0.61
162.1277 C11H16N+ 1 162.1277 -0.34
172.0757 C11H10NO+ 1 172.0757 0.35
172.1122 C12H14N+ 1 172.1121 1.01
173.0837 C11H11NO+ 1 173.0835 1.01
173.0962 C12H13O+ 1 173.0961 0.74
173.1199 C12H15N+ 1 173.1199 0.23
174.0915 C11H12NO+ 1 174.0913 0.92
175.0998 C11H13NO+ 1 175.0992 3.51
176.1072 C11H14NO+ 1 176.107 1.02
188.1071 C12H14NO+ 1 188.107 0.64
189.1148 C12H15NO+ 1 189.1148 0.18
190.1227 C12H16NO+ 1 190.1226 0.47
202.1228 C13H16NO+ 1 202.1226 0.69
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
50.015 5315.4 1
51.0228 6311.1 1
53.0022 9573 2
53.0386 85639.4 19
53.9976 4804.9 1
54.0338 10181.4 2
55.0179 28780.8 6
55.0543 122734.6 28
56.0495 15731.5 3
57.0699 104307.4 24
59.0491 17669.9 4
65.0386 284621.4 65
66.0464 9712.3 2
67.0542 73296.7 16
68.0131 10376.2 2
68.0493 4586.4 1
69.0336 6652.1 1
69.0699 10609.5 2
70.0288 5342.9 1
77.0385 64192.9 14
78.0336 5954.4 1
78.0464 10531.5 2
79.0542 604502.8 139
80.0495 69150.7 15
81.0336 8660.2 1
81.0574 25077.7 5
81.07 85424.1 19
82.0289 36748 8
82.0651 30561.7 7
83.0365 7230.9 1
83.0491 21023.4 4
83.0855 4646.7 1
84.0444 7025.2 1
89.0386 83806.5 19
91.0543 308322.2 71
92.0495 45583.6 10
92.0623 6089.8 1
93.0336 20377.8 4
93.0574 84492.9 19
93.07 116315 26
94.0415 20103.3 4
94.0652 185664.3 42
95.0492 220653.8 50
96.0445 35935.2 8
102.0464 10367.3 2
103.0543 357747.3 82
104.0495 57672.5 13
105.0448 124273.1 28
105.0574 180440.8 41
105.07 208572.8 48
106.0652 934132.5 215
107.0492 675057.5 155
108.0444 124490.9 28
108.0809 22830.5 5
109.0523 184892.2 42
110.0602 67815.4 15
111.0441 115164.3 26
115.0543 223168.8 51
116.0495 129967.6 29
116.062 32398.3 7
117.0574 262826.6 60
117.0699 118487.3 27
118.0652 763000.4 175
119.0731 224662.3 51
119.0855 42739.9 9
120.0809 748927.9 172
121.0398 165836.9 38
121.0649 89519.2 20
121.1013 9390.2 2
122.0601 731414.9 168
128.0495 6297 1
128.0621 63392.3 14
129.0699 248613 57
130.0653 337066.4 77
130.0779 122804.8 28
131.0493 86799.8 20
131.0731 478860.4 110
131.0857 28160.1 6
132.0445 32040.1 7
132.0809 486986.6 112
133.0523 1808232.4 417
134.0601 1587583.1 366
135.0679 63216 14
136.0756 43642.9 10
137.0835 9986.6 2
141.0699 22426.1 5
142.0652 25404.9 5
143.0495 23053.5 5
143.0731 223083.4 51
143.0856 28315.5 6
144.0559 290736 67
144.0809 217662.5 50
145.0524 31747.8 7
145.065 53537.4 12
145.0888 138814.8 32
145.1013 76326.8 17
146.0602 2627531.8 606
146.0966 1090878.4 251
147.068 818071.7 188
148.0758 1062258.9 245
149.0836 21178.9 4
150.0915 23112.7 5
153.07 22858 5
155.0604 38441.9 8
155.0856 20904.5 4
156.081 106631.1 24
157.065 84514.4 19
157.0888 170631.1 39
158.0725 245356.1 56
158.0966 606919.6 139
159.068 484108.4 111
160.0758 4331215 999
161.0836 256717.8 59
161.1203 37206.4 8
162.0914 129674.8 29
162.1277 34737 8
172.0757 7413.2 1
172.1122 114951.9 26
173.0837 103494.7 23
173.0962 25374.4 5
173.1199 9041.9 2
174.0915 4107136.5 947
175.0998 143999.4 33
176.1072 19476.4 4
188.1071 887023.9 204
189.1148 45399.2 10
190.1227 88019.4 20
202.1228 749652.3 172
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