ACCESSION: MSBNK-Eawag-EQ365205
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 75; 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 75 (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-ac750e6f3eb663d9dda4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.68
53.0022 C3HO+ 1 53.0022 -0.4
53.0386 C4H5+ 1 53.0386 1.2
54.0339 C3H4N+ 1 54.0338 1.75
55.0179 C3H3O+ 1 55.0178 0.71
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.79
57.0699 C4H9+ 1 57.0699 0.58
59.0491 C3H7O+ 1 59.0491 -0.19
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 -0.4
68.0131 C3H2NO+ 1 68.0131 0.73
68.0494 C4H6N+ 1 68.0495 -1.41
69.0336 C4H5O+ 1 69.0335 1.43
69.0699 C5H9+ 1 69.0699 -0.39
70.0288 C3H4NO+ 1 70.0287 0.43
77.0385 C6H5+ 1 77.0386 -1.51
79.0542 C6H7+ 1 79.0542 -0.08
80.0495 C5H6N+ 1 80.0495 -0.2
81.0336 C5H5O+ 1 81.0335 1.1
81.0573 C5H7N+ 1 81.0573 0.61
81.0699 C6H9+ 1 81.0699 0.29
82.0287 C4H4NO+ 1 82.0287 0
82.0652 C5H8N+ 1 82.0651 0.54
83.0492 C5H7O+ 1 83.0491 0.47
83.0856 C6H11+ 1 83.0855 0.64
89.0386 C7H5+ 1 89.0386 -0.3
91.0543 C7H7+ 1 91.0542 0.48
92.0495 C6H6N+ 1 92.0495 0.37
93.0336 C6H5O+ 1 93.0335 1.28
93.0573 C6H7N+ 1 93.0573 -0.22
93.0699 C7H9+ 1 93.0699 0.25
94.0412 C6H6O+ 1 94.0413 -1.02
94.0652 C6H8N+ 1 94.0651 0.47
95.0492 C6H7O+ 1 95.0491 0.72
96.0444 C5H6NO+ 1 96.0444 0.21
96.0808 C6H10N+ 1 96.0808 0.04
97.1014 C7H13+ 1 97.1012 2.09
103.0543 C8H7+ 1 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 0.81
105.0575 C7H7N+ 1 105.0573 1.42
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.27
107.0855 C8H11+ 1 107.0855 0.03
108.0444 C6H6NO+ 1 108.0444 -0.09
108.0807 C7H10N+ 1 108.0808 -0.79
109.0523 C6H7NO+ 1 109.0522 0.59
109.1012 C8H13+ 1 109.1012 0.49
110.0601 C6H8NO+ 1 110.06 0.63
111.0441 C6H7O2+ 1 111.0441 0.31
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 0.3
116.0624 C9H8+ 1 116.0621 2.92
117.0573 C8H7N+ 1 117.0573 0.34
117.0699 C9H9+ 1 117.0699 0.37
118.0652 C8H8N+ 1 118.0651 0.38
119.0492 C8H7O+ 1 119.0491 0.33
119.073 C8H9N+ 1 119.073 0.75
119.0857 C9H11+ 1 119.0855 1.45
120.0444 C7H6NO+ 1 120.0444 0.41
120.0809 C8H10N+ 1 120.0808 0.78
121.0398 C6H5N2O+ 1 121.0396 1
121.0649 C8H9O+ 1 121.0648 0.48
121.1013 C9H13+ 1 121.1012 0.77
122.0601 C7H8NO+ 1 122.06 0.41
128.0496 C9H6N+ 1 128.0495 1.21
128.0621 C10H8+ 1 128.0621 0.69
129.0699 C10H9+ 1 129.0699 -0.05
130.0652 C9H8N+ 1 130.0651 0.8
130.0778 C10H10+ 1 130.0777 0.99
131.0492 C9H7O+ 1 131.0491 0.37
131.073 C9H9N+ 1 131.073 0.6
131.0855 C10H11+ 1 131.0855 -0.51
132.0809 C9H10N+ 1 132.0808 0.87
133.0523 C8H7NO+ 1 133.0522 0.64
134.0601 C8H8NO+ 1 134.06 0.45
135.0679 C8H9NO+ 1 135.0679 0.33
135.0803 C9H11O+ 1 135.0804 -1.05
136.0758 C8H10NO+ 1 136.0757 0.51
137.0836 C8H11NO+ 1 137.0835 0.62
138.0913 C8H12NO+ 1 138.0913 -0.08
139.0755 C8H11O2+ 1 139.0754 0.96
141.0699 C11H9+ 1 141.0699 0.09
142.0781 C11H10+ 1 142.0777 2.52
143.0494 C10H7O+ 1 143.0491 1.53
143.073 C10H9N+ 1 143.073 0.2
143.0855 C11H11+ 1 143.0855 0.09
144.0559 C8H6N3+ 1 144.0556 2.2
144.0809 C10H10N+ 1 144.0808 0.86
145.0523 C9H7NO+ 1 145.0522 0.65
145.0649 C10H9O+ 1 145.0648 0.82
145.089 C10H11N+ 1 145.0886 2.48
145.1012 C11H13+ 1 145.1012 0.5
146.0601 C9H8NO+ 1 146.06 0.68
146.0965 C10H12N+ 1 146.0964 0.71
147.0679 C9H9NO+ 1 147.0679 0.51
148.0757 C9H10NO+ 1 148.0757 0.34
149.071 C8H9N2O+ 1 149.0709 0.41
149.0836 C9H11NO+ 1 149.0835 0.77
149.0964 C10H13O+ 1 149.0961 2.2
150.0914 C9H12NO+ 1 150.0913 0.6
153.07 C12H9+ 1 153.0699 1
155.0605 C10H7N2+ 1 155.0604 0.94
155.0856 C12H11+ 1 155.0855 0.21
156.0809 C11H10N+ 1 156.0808 0.73
157.0649 C11H9O+ 1 157.0648 0.82
157.0887 C11H11N+ 1 157.0886 0.89
158.0725 C11H10O+ 1 158.0726 -0.67
158.0966 C11H12N+ 1 158.0964 0.85
159.0679 C10H9NO+ 1 159.0679 0.34
159.0808 C11H11O+ 1 159.0804 2.25
159.1043 C11H13N+ 1 159.1043 0.18
160.0758 C10H10NO+ 1 160.0757 0.68
161.0836 C10H11NO+ 1 161.0835 0.4
161.12 C11H15N+ 1 161.1199 0.55
162.0914 C10H12NO+ 1 162.0913 0.43
162.1278 C11H16N+ 1 162.1277 0.21
163.0994 C10H13NO+ 1 163.0992 1.62
164.1073 C10H14NO+ 1 164.107 1.83
172.1122 C12H14N+ 1 172.1121 0.84
173.0839 C11H11NO+ 1 173.0835 2.16
173.0962 C12H13O+ 1 173.0961 0.45
173.12 C12H15N+ 1 173.1199 0.69
174.0915 C11H12NO+ 1 174.0913 0.69
175.0995 C11H13NO+ 1 175.0992 2.08
176.1071 C11H14NO+ 1 176.107 0.68
177.1152 C11H15NO+ 1 177.1148 2.17
188.1071 C12H14NO+ 1 188.107 0.58
189.1149 C12H15NO+ 1 189.1148 0.29
190.1227 C12H16NO+ 1 190.1226 0.37
202.1227 C13H16NO+ 1 202.1226 0.49
203.1307 C13H17NO+ 1 203.1305 1.35
216.1383 C14H18NO+ 1 216.1383 -0.14
218.1541 C14H20NO+ 1 218.1539 0.96
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
51.0228 8518.6 1
53.0022 4486.4 1
53.0386 44340.7 10
54.0339 4430.8 1
55.0179 22333.5 5
55.0543 141862.2 32
56.0495 8824.9 2
57.0699 159341.8 36
59.0491 6956.2 1
65.0386 111045.4 25
67.0542 32641.9 7
68.0131 6327.3 1
68.0494 6285.5 1
69.0336 7346 1
69.0699 19093.8 4
70.0288 10231.9 2
77.0385 23448.6 5
79.0542 359637.8 82
80.0495 37846.9 8
81.0336 7846.9 1
81.0573 22677.5 5
81.0699 95854.9 22
82.0287 35134.5 8
82.0652 6084.6 1
83.0492 35189.7 8
83.0856 25807.3 5
89.0386 6337.3 1
91.0543 175187.5 40
92.0495 28001.8 6
93.0336 20413.1 4
93.0573 39797.2 9
93.0699 75030.7 17
94.0412 5701.4 1
94.0652 90740.5 20
95.0492 65329.9 15
96.0444 24942.9 5
96.0808 7544.1 1
97.1014 5769.8 1
103.0543 182212.4 41
104.0495 6896.6 1
105.0448 42419.9 9
105.0575 56844.2 13
105.0699 149275.5 34
106.0652 837830.9 192
107.0492 473507 109
107.0855 38679.1 8
108.0444 110163.9 25
108.0807 32202.5 7
109.0523 142696.8 32
109.1012 8931.6 2
110.0601 60978 14
111.0441 88907.5 20
115.0542 77530 17
116.0495 70450.3 16
116.0624 29750.8 6
117.0573 111144.4 25
117.0699 120662.1 27
118.0652 279543.4 64
119.0492 19143.4 4
119.073 143140.5 32
119.0857 50170.2 11
120.0444 57537.1 13
120.0809 980377.8 225
121.0398 107083.7 24
121.0649 89970.1 20
121.1013 34969.6 8
122.0601 723426.9 166
128.0496 4531.4 1
128.0621 25276.3 5
129.0699 105621.6 24
130.0652 235118.2 54
130.0778 75493 17
131.0492 100285.9 23
131.073 163794.2 37
131.0855 32876.7 7
132.0809 238310.6 54
133.0523 1339332.4 308
134.0601 2230812.5 513
135.0679 63394.7 14
135.0803 17767.7 4
136.0758 75656 17
137.0836 49305 11
138.0913 22052.7 5
139.0755 20237.7 4
141.0699 5052.5 1
142.0781 7102.2 1
143.0494 5093 1
143.073 79181.6 18
143.0855 25436 5
144.0559 241975.4 55
144.0809 242121.4 55
145.0523 18054.8 4
145.0649 86452.1 19
145.089 55464.1 12
145.1012 236086.2 54
146.0601 1908145.1 439
146.0965 718124.4 165
147.0679 1362686.6 313
148.0757 2827406.2 650
149.071 10044.7 2
149.0836 29176.8 6
149.0964 5938.2 1
150.0914 89092.7 20
153.07 8691.5 2
155.0605 30320 6
155.0856 54566.5 12
156.0809 41251.6 9
157.0649 46439 10
157.0887 235314 54
158.0725 331691.4 76
158.0966 864054.6 198
159.0679 218765.3 50
159.0808 19422.2 4
159.1043 34544.1 7
160.0758 3463046.2 797
161.0836 715782.9 164
161.12 146413 33
162.0914 509792.3 117
162.1278 122817.9 28
163.0994 22309.3 5
164.1073 5212.7 1
172.1122 178610.9 41
173.0839 48926.4 11
173.0962 100639.3 23
173.12 89087.4 20
174.0915 4339113.5 999
175.0995 566581.3 130
176.1071 208561.3 48
177.1152 4374.3 1
188.1071 2359933.5 543
189.1149 363831.5 83
190.1227 697990.5 160
202.1227 2069994.1 476
203.1307 72075 16
216.1383 6067.3 1
218.1541 197311.2 45
//
