ACCESSION: MSBNK-Eawag-EQ365207
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 120; 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 120 (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: splash10-02aj-2900000000-8cf867953c6d56b1df7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -1.3
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 1.01
53.9975 C2NO+ 1 53.9974 1.11
54.0339 C3H4N+ 1 54.0338 0.82
55.0179 C3H3O+ 1 55.0178 1.07
55.0543 C4H7+ 1 55.0542 0.79
56.0495 C3H6N+ 1 56.0495 0.44
57.0699 C4H9+ 1 57.0699 0.76
59.0491 C3H7O+ 1 59.0491 -0.19
63.0229 C5H3+ 1 63.0229 -0.26
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.67
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.74
67.0543 C5H7+ 1 67.0542 0.65
68.0131 C3H2NO+ 1 68.0131 0.15
68.0495 C4H6N+ 1 68.0495 -0.23
68.9972 C3HO2+ 1 68.9971 0.64
70.0287 C3H4NO+ 1 70.0287 -0.15
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.62
79.0416 C5H5N+ 1 79.0417 -0.26
79.0543 C6H7+ 1 79.0542 0.42
80.0131 C4H2NO+ 1 80.0131 0.12
80.0495 C5H6N+ 1 80.0495 -0.07
81.0336 C5H5O+ 1 81.0335 1.1
81.0574 C5H7N+ 1 81.0573 1.1
81.0699 C6H9+ 1 81.0699 0.78
82.0288 C4H4NO+ 1 82.0287 1.1
82.0413 C5H6O+ 1 82.0413 0.05
82.0652 C5H8N+ 1 82.0651 1.15
83.0366 C4H5NO+ 1 83.0366 0.54
89.0386 C7H5+ 1 89.0386 0.38
90.0339 C6H4N+ 1 90.0338 0.83
90.0465 C7H6+ 1 90.0464 1.09
91.0543 C7H7+ 1 91.0542 0.92
92.0495 C6H6N+ 1 92.0495 0.48
92.0621 C7H8+ 1 92.0621 0.52
93.0336 C6H5O+ 1 93.0335 1.17
93.0574 C6H7N+ 1 93.0573 0.85
93.07 C7H9+ 1 93.0699 0.89
94.0413 C6H6O+ 1 94.0413 0.15
94.0652 C6H8N+ 1 94.0651 0.9
95.0492 C6H7O+ 1 95.0491 0.62
96.0444 C5H6NO+ 1 96.0444 0.62
102.0465 C8H6+ 1 102.0464 1.36
103.0543 C8H7+ 1 103.0542 0.71
104.0495 C7H6N+ 1 104.0495 0.52
105.0337 C7H5O+ 1 105.0335 1.8
105.0448 C6H5N2+ 1 105.0447 0.91
105.0574 C7H7N+ 1 105.0573 0.66
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 0.64
108.0444 C6H6NO+ 1 108.0444 0.28
109.0523 C6H7NO+ 1 109.0522 0.78
110.0601 C6H8NO+ 1 110.06 0.54
111.0316 C5H5NO2+ 1 111.0315 0.99
111.0441 C6H7O2+ 1 111.0441 0.76
112.0391 C5H6NO2+ 1 112.0393 -1.65
115.0543 C9H7+ 1 115.0542 0.81
116.0495 C8H6N+ 1 116.0495 0.55
116.0621 C9H8+ 1 116.0621 0.42
117.0574 C8H7N+ 1 117.0573 0.68
117.0698 C9H9+ 1 117.0699 -0.48
118.0652 C8H8N+ 1 118.0651 0.54
119.0494 C8H7O+ 1 119.0491 2.01
119.0731 C8H9N+ 1 119.073 0.92
119.0855 C9H11+ 1 119.0855 -0.31
120.0443 C7H6NO+ 1 120.0444 -0.34
120.0809 C8H10N+ 1 120.0808 0.78
121.0397 C6H5N2O+ 1 121.0396 0.34
121.0649 C8H9O+ 1 121.0648 0.48
122.0601 C7H8NO+ 1 122.06 0.65
127.0543 C10H7+ 1 127.0542 0.26
128.0496 C9H6N+ 1 128.0495 0.74
128.0621 C10H8+ 1 128.0621 0.69
129.0699 C10H9+ 1 129.0699 0.49
130.0653 C9H8N+ 1 130.0651 1.26
130.0777 C10H10+ 1 130.0777 0.29
131.0731 C9H9N+ 1 131.073 1.06
132.0445 C8H6NO+ 1 132.0444 0.6
132.0809 C9H10N+ 1 132.0808 0.71
133.0523 C8H7NO+ 1 133.0522 0.71
134.0601 C8H8NO+ 1 134.06 0.67
135.0679 C8H9NO+ 1 135.0679 0.26
139.0542 C11H7+ 1 139.0542 -0.48
140.0496 C10H6N+ 1 140.0495 0.67
141.0574 C10H7N+ 1 141.0573 0.7
141.0699 C11H9+ 1 141.0699 0.09
142.0652 C10H8N+ 1 142.0651 0.73
143.0495 C10H7O+ 1 143.0491 2.58
143.0731 C10H9N+ 1 143.073 0.97
144.0445 C9H6NO+ 1 144.0444 1.04
144.0559 C8H6N3+ 1 144.0556 2.06
144.0809 C10H10N+ 1 144.0808 0.86
145.0524 C9H7NO+ 1 145.0522 1.07
145.0648 C10H9O+ 1 145.0648 0.2
145.0888 C10H11N+ 1 145.0886 1.03
146.0602 C9H8NO+ 1 146.06 0.82
146.0965 C10H12N+ 1 146.0964 0.71
147.068 C9H9NO+ 1 147.0679 0.85
147.0807 C10H11O+ 1 147.0804 1.83
148.0758 C9H10NO+ 1 148.0757 0.74
152.0619 C12H8+ 1 152.0621 -1
153.0702 C12H9+ 1 153.0699 2.05
154.0654 C11H8N+ 1 154.0651 1.59
155.0606 C10H7N2+ 1 155.0604 1.32
156.0809 C11H10N+ 1 156.0808 1.05
157.065 C11H9O+ 1 157.0648 1.39
157.0887 C11H11N+ 1 157.0886 0.89
158.0601 C10H8NO+ 1 158.06 0.69
158.0724 C11H10O+ 1 158.0726 -1.24
158.0966 C11H12N+ 1 158.0964 1.29
159.068 C10H9NO+ 1 159.0679 1.04
160.0758 C10H10NO+ 1 160.0757 0.93
161.0837 C10H11NO+ 1 161.0835 1.15
162.0551 C9H8NO2+ 1 162.055 0.9
172.0759 C11H10NO+ 1 172.0757 1.39
172.1124 C12H14N+ 1 172.1121 1.65
173.0837 C11H11NO+ 1 173.0835 1.18
174.0915 C11H12NO+ 1 174.0913 1.03
188.1074 C12H14NO+ 1 188.107 2.18
202.1227 C13H16NO+ 1 202.1226 0.39
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
50.0151 33533.5 14
51.0229 32305.8 13
52.0308 4796.5 2
53.0022 29388.5 12
53.0386 224275.8 96
53.9975 5820.9 2
54.0339 33737.4 14
55.0179 71941.9 31
55.0543 76413.5 32
56.0495 8927 3
57.0699 20523.3 8
59.0491 3774.6 1
63.0229 41266 17
64.0308 3924.3 1
65.0386 645956.2 278
66.0464 56457 24
67.0417 26587.2 11
67.0543 140698.2 60
68.0131 31991.3 13
68.0495 19985.3 8
68.9972 4844 2
70.0287 5500.6 2
77.0385 236406.3 101
78.0338 20899.7 9
78.0464 146806.1 63
79.0416 46312.6 19
79.0543 839921.2 361
80.0131 16531.3 7
80.0495 197992.1 85
81.0336 53778.2 23
81.0574 39801.9 17
81.0699 19240.4 8
82.0288 16391.1 7
82.0413 3946.7 1
82.0652 19101.1 8
83.0366 4718.8 2
89.0386 410679.5 176
90.0339 16776.2 7
90.0465 52979.5 22
91.0543 993271.1 428
92.0495 52553.8 22
92.0621 3671.3 1
93.0336 27106.1 11
93.0574 157283.4 67
93.07 100116.3 43
94.0413 46860.3 20
94.0652 189812.4 81
95.0492 733893.8 316
96.0444 68021.8 29
102.0465 46626.9 20
103.0543 535108.5 230
104.0495 453047.6 195
105.0337 42696.9 18
105.0448 422307 181
105.0574 492482.9 212
105.07 233179.3 100
106.0415 31804.9 13
106.0652 474820.8 204
107.0492 675231.6 290
108.0444 118896.3 51
109.0523 135190.9 58
110.0601 38931.3 16
111.0316 8789.1 3
111.0441 70615.1 30
112.0391 6612.6 2
115.0543 797210.9 343
116.0495 235539.2 101
116.0621 78421.3 33
117.0574 1339567 577
117.0698 71858 30
118.0652 1400346 603
119.0494 18642 8
119.0731 108050.5 46
119.0855 28267.8 12
120.0443 33918.5 14
120.0809 169854.9 73
121.0397 77903.9 33
121.0649 26982.1 11
122.0601 272876 117
127.0543 28962.4 12
128.0496 42250 18
128.0621 288240.6 124
129.0699 320597.5 138
130.0653 916058.4 394
130.0777 47059.1 20
131.0731 1806558.2 778
132.0445 63178.9 27
132.0809 727532.4 313
133.0523 1256746 541
134.0601 388723 167
135.0679 24374.2 10
139.0542 7060.5 3
140.0496 15726.6 6
141.0574 9527.5 4
141.0699 42285.8 18
142.0652 79785.4 34
143.0495 22581.7 9
143.0731 437716.5 188
144.0445 84639.1 36
144.0559 132580.2 57
144.0809 216952 93
145.0524 67270.2 28
145.0648 48425.3 20
145.0888 412523.4 177
146.0602 2107115.5 907
146.0965 813390.1 350
147.068 107000.4 46
147.0807 6168.2 2
148.0758 122548.8 52
152.0619 6101.8 2
153.0702 6156.8 2
154.0654 5973.7 2
155.0606 83285 35
156.0809 166541.8 71
157.065 119481.1 51
157.0887 128245.6 55
158.0601 51884.9 22
158.0724 47494 20
158.0966 182951.6 78
159.068 798017.9 343
160.0758 2318311.5 999
161.0837 19274.8 8
162.0551 31764.6 13
172.0759 39473.3 17
172.1124 16266.3 7
173.0837 137609.8 59
174.0915 1588467.6 684
188.1074 40964.4 17
202.1227 21855.8 9
//
