ACCESSION: MSBNK-Eawag-EQ365204
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0hmw-0910000000-30509ee0b909df1db28b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.06
55.0178 C3H3O+ 1 55.0178 -0.2
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.26
57.0699 C4H9+ 1 57.0699 0.41
59.0491 C3H7O+ 1 59.0491 -0.19
65.0385 C5H5+ 1 65.0386 -0.56
66.0464 C5H6+ 1 66.0464 -0.63
67.0542 C5H7+ 1 67.0542 -0.55
68.0494 C4H6N+ 1 68.0495 -0.67
69.0699 C5H9+ 1 69.0699 -0.39
70.0287 C3H4NO+ 1 70.0287 0
71.0855 C5H11+ 1 71.0855 -0.8
77.0382 C6H5+ 1 77.0386 -4.37
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 -0.14
81.0574 C5H7N+ 1 81.0573 0.73
81.0699 C6H9+ 1 81.0699 0.29
82.0288 C4H4NO+ 1 82.0287 0.24
82.0651 C5H8N+ 1 82.0651 0.05
83.0491 C5H7O+ 1 83.0491 -0.5
83.0855 C6H11+ 1 83.0855 0.04
84.0445 C4H6NO+ 1 84.0444 1.31
91.0543 C7H7+ 1 91.0542 0.59
92.0496 C6H6N+ 1 92.0495 1.57
93.0574 C6H7N+ 1 93.0573 0.85
93.0699 C7H9+ 1 93.0699 0.25
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 1 95.0491 0.83
96.0444 C5H6NO+ 1 96.0444 -0.11
96.0808 C6H10N+ 1 96.0808 0.04
97.1011 C7H13+ 1 97.1012 -0.38
101.0595 C5H9O2+ 1 101.0597 -1.64
103.0542 C8H7+ 1 103.0542 -0.55
105.0571 C7H7N+ 1 105.0573 -1.81
105.07 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.18
107.0855 C8H11+ 1 107.0855 -0.06
108.0445 C6H6NO+ 1 108.0444 1.02
108.0809 C7H10N+ 1 108.0808 0.78
109.0524 C6H7NO+ 1 109.0522 1.24
109.1012 C8H13+ 1 109.1012 0.49
110.0601 C6H8NO+ 1 110.06 0.72
111.044 C6H7O2+ 1 111.0441 -0.05
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.21
117.0572 C8H7N+ 1 117.0573 -0.52
117.0699 C9H9+ 1 117.0699 0.11
118.0652 C8H8N+ 1 118.0651 0.38
119.0493 C8H7O+ 1 119.0491 1.59
119.0729 C8H9N+ 1 119.073 -0.09
119.0855 C9H11+ 1 119.0855 -0.48
120.0809 C8H10N+ 1 120.0808 0.7
121.0397 C6H5N2O+ 1 121.0396 0.25
121.0649 C8H9O+ 1 121.0648 0.73
121.1012 C9H13+ 1 121.1012 0.6
122.0601 C7H8NO+ 1 122.06 0.41
129.0699 C10H9+ 1 129.0699 0.26
130.0652 C9H8N+ 1 130.0651 0.65
130.0779 C10H10+ 1 130.0777 1.6
131.0492 C9H7O+ 1 131.0491 0.52
131.0729 C9H9N+ 1 131.073 -0.23
131.0857 C10H11+ 1 131.0855 1.17
132.0809 C9H10N+ 1 132.0808 1.17
133.0523 C8H7NO+ 1 133.0522 0.64
133.0649 C9H9O+ 1 133.0648 0.44
134.0601 C8H8NO+ 1 134.06 0.52
134.0965 C9H12N+ 1 134.0964 0.26
135.0678 C8H9NO+ 1 135.0679 -0.78
135.0805 C9H11O+ 1 135.0804 0.51
136.0758 C8H10NO+ 1 136.0757 0.95
137.0836 C8H11NO+ 1 137.0835 0.33
138.0912 C8H12NO+ 1 138.0913 -1.23
139.0754 C8H11O2+ 1 139.0754 0.32
142.0777 C11H10+ 1 142.0777 -0.29
143.0728 C10H9N+ 1 143.073 -0.98
143.086 C11H11+ 1 143.0855 3.59
144.056 C8H6N3+ 1 144.0556 2.4
144.081 C10H10N+ 1 144.0808 1.21
145.0649 C10H9O+ 1 145.0648 0.96
145.089 C10H11N+ 1 145.0886 2.68
145.1013 C11H13+ 1 145.1012 0.78
146.0601 C9H8NO+ 1 146.06 0.68
146.0966 C10H12N+ 1 146.0964 0.85
147.068 C9H9NO+ 1 147.0679 0.64
148.0757 C9H10NO+ 1 148.0757 0.34
149.0707 C8H9N2O+ 1 149.0709 -1.87
149.0836 C9H11NO+ 1 149.0835 0.77
149.096 C10H13O+ 1 149.0961 -0.48
150.0914 C9H12NO+ 1 150.0913 0.53
155.0857 C12H11+ 1 155.0855 0.99
157.0887 C11H11N+ 1 157.0886 0.89
158.0725 C11H10O+ 1 158.0726 -0.99
158.0965 C11H12N+ 1 158.0964 0.72
159.0678 C10H9NO+ 1 159.0679 -0.35
159.0806 C11H11O+ 1 159.0804 0.81
159.1043 C11H13N+ 1 159.1043 0.31
160.0758 C10H10NO+ 1 160.0757 0.68
161.0836 C10H11NO+ 1 161.0835 0.53
161.12 C11H15N+ 1 161.1199 0.43
162.0914 C10H12NO+ 1 162.0913 0.55
162.1278 C11H16N+ 1 162.1277 0.4
163.0992 C10H13NO+ 1 163.0992 0.21
164.1071 C10H14NO+ 1 164.107 0.61
172.1122 C12H14N+ 1 172.1121 0.55
173.0837 C11H11NO+ 1 173.0835 1.07
173.0962 C12H13O+ 1 173.0961 0.74
173.1201 C12H15N+ 1 173.1199 1.03
174.0915 C11H12NO+ 1 174.0913 0.74
175.0994 C11H13NO+ 1 175.0992 1.23
176.1071 C11H14NO+ 1 176.107 0.57
177.115 C11H15NO+ 1 177.1148 1.1
183.092 C12H11N2+ 1 183.0917 1.89
188.1071 C12H14NO+ 1 188.107 0.64
189.1149 C12H15NO+ 1 189.1148 0.61
190.1227 C12H16NO+ 1 190.1226 0.47
201.1274 C14H17O+ 1 201.1274 0.14
202.1227 C13H16NO+ 1 202.1226 0.54
203.1307 C13H17NO+ 1 203.1305 1.01
216.1385 C14H18NO+ 1 216.1383 0.92
218.1542 C14H20NO+ 1 218.1539 1.01
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
53.0022 4691.1 1
53.0386 18859.2 4
55.0178 5688.5 1
55.0543 100810.6 22
56.0495 10135.9 2
57.0699 196936 43
59.0491 7271.9 1
65.0385 23548.3 5
66.0464 4681.9 1
67.0542 19519.4 4
68.0494 5753.8 1
69.0699 24806.4 5
70.0287 5640.8 1
71.0855 9944.6 2
77.0382 8894.7 1
79.0542 115752.1 25
81.0335 6543.9 1
81.0574 8386.4 1
81.0699 116015.4 25
82.0288 32084.9 7
82.0651 9802.5 2
83.0491 42203.1 9
83.0855 44890.6 10
84.0445 9261.6 2
91.0543 59059.5 13
92.0496 5173.7 1
93.0574 9211.4 2
93.0699 29248.4 6
94.0651 24493.6 5
95.0492 18594.1 4
96.0444 5003.3 1
96.0808 9052.2 2
97.1011 8295.3 1
101.0595 12886.4 2
103.0542 76685.8 17
105.0571 6311.7 1
105.07 83960.9 18
106.0652 402281.3 89
107.0492 146553 32
107.0855 49518.7 11
108.0445 40050.9 8
108.0809 28989.9 6
109.0524 44560.1 9
109.1012 26687.2 5
110.0601 41424.8 9
111.044 25949.9 5
115.0543 7216.8 1
116.0495 24291.8 5
117.0572 27689.2 6
117.0699 72756.8 16
118.0652 44418.3 9
119.0493 6433.7 1
119.0729 31926.8 7
119.0855 34022.6 7
120.0809 646805.2 144
121.0397 9142.3 2
121.0649 21709.9 4
121.1012 42683 9
122.0601 478324.7 106
129.0699 20811.2 4
130.0652 122673.9 27
130.0779 27797.2 6
131.0492 48416.1 10
131.0729 50770.3 11
131.0857 33431 7
132.0809 118276.4 26
133.0523 495321.8 110
133.0649 28873 6
134.0601 1959629.2 437
134.0965 120335.1 26
135.0678 38651 8
135.0805 40708.1 9
136.0758 176205.6 39
137.0836 77625 17
138.0912 37515.6 8
139.0754 5302.4 1
142.0777 7728.4 1
143.0728 22524.4 5
143.086 13421.4 2
144.056 91065.7 20
144.081 178884.9 39
145.0649 97886.1 21
145.089 58201.5 12
145.1013 320082.5 71
146.0601 814637.9 181
146.0966 223025.8 49
147.068 1146991.6 255
148.0757 4479311.5 999
149.0707 4674.1 1
149.0836 22616.6 5
149.096 28108.5 6
150.0914 202761.8 45
155.0857 65668.2 14
157.0887 185323.2 41
158.0725 245235.8 54
158.0965 746531.9 166
159.0678 28682 6
159.0806 17693 3
159.1043 49192.4 10
160.0758 1662881.4 370
161.0836 852519.5 190
161.12 134099.6 29
162.0914 1370030.6 305
162.1278 271127.5 60
163.0992 32915.4 7
164.1071 20478.3 4
172.1122 340865.3 76
173.0837 23952.6 5
173.0962 302161.7 67
173.1201 347054 77
174.0915 3385630 755
175.0994 1076800.9 240
176.1071 1199917.5 267
177.115 18594.2 4
183.092 18206.6 4
188.1071 2997173.8 668
189.1149 1257122.5 280
190.1227 2697873.2 601
201.1274 22764.5 5
202.1227 2826107.5 630
203.1307 408875.2 91
216.1385 20332 4
218.1542 2733621.2 609
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