ACCESSION: MSBNK-LCSB-LU042103
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 421
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7945
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7941
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ethoxyquin
CH$NAME: 6-ethoxy-2,2,4-trimethyl-1H-quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H19NO
CH$EXACT_MASS: 217.1467
CH$SMILES: CCOC1=CC2=C(NC(C)(C)C=C2C)C=C1
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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.084 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 218.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9317847.71875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-0950000000-89801ec216c5281527cb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.51
57.0699 C4H9+ 1 57.0699 -0.33
67.0541 C5H7+ 1 67.0542 -1.44
71.0854 C5H11+ 1 71.0855 -1.73
79.0541 C6H7+ 1 79.0542 -1.05
81.0699 C6H9+ 1 81.0699 0.22
82.0287 C4H4NO+ 1 82.0287 -0.78
83.0856 C6H11+ 1 83.0855 0.61
91.0542 C7H7+ 1 91.0542 -0.42
97.1012 C7H13+ 1 97.1012 -0.01
105.0698 C8H9+ 1 105.0699 -0.4
106.0652 C7H8N+ 1 106.0651 0.25
107.0492 C7H7O+ 1 107.0491 0.48
107.0855 C8H11+ 1 107.0855 -0.38
108.0443 C6H6NO+ 1 108.0444 -1.15
109.0521 C6H7NO+ 1 109.0522 -1.31
109.1011 C8H13+ 1 109.1012 -0.37
110.06 C6H8NO+ 1 110.06 -0.16
117.0699 C9H9+ 1 117.0699 0.11
119.0856 C9H11+ 1 119.0855 0.37
120.0808 C8H10N+ 1 120.0808 0.23
121.101 C9H13+ 1 121.1012 -1.08
122.06 C7H8NO+ 1 122.06 0.05
130.0652 C9H8N+ 1 130.0651 0.36
131.0495 C9H7O+ 1 131.0491 2.52
131.0732 C9H9N+ 1 131.073 1.54
131.0855 C10H11+ 1 131.0855 -0.11
132.081 C9H10N+ 1 132.0808 1.32
133.0522 C8H7NO+ 1 133.0522 -0.32
133.0648 C9H9O+ 1 133.0648 -0.11
134.06 C8H8NO+ 1 134.06 -0.3
134.0963 C9H12N+ 1 134.0964 -0.7
135.0803 C9H11O+ 1 135.0804 -1.2
136.0757 C8H10NO+ 1 136.0757 0.2
137.0834 C8H11NO+ 1 137.0835 -0.67
138.0913 C8H12NO+ 1 138.0913 0.02
144.0013 C12+ 1 143.9995 12.84
144.0559 C10H8O+ 1 144.057 -7.32
144.0808 C10H10N+ 1 144.0808 0.37
145.0646 C10H9O+ 1 145.0648 -1.15
145.0887 C10H11N+ 1 145.0886 0.49
145.1012 C11H13+ 1 145.1012 -0.05
146.0599 C9H8NO+ 1 146.06 -1.11
146.0964 C10H12N+ 1 146.0964 -0.43
147.0678 C9H9NO+ 1 147.0679 -0.35
148.0756 C9H10NO+ 1 148.0757 -0.33
150.0913 C9H12NO+ 1 150.0913 -0.09
155.0856 C12H11+ 1 155.0855 0.51
157.0883 C11H11N+ 1 157.0886 -1.97
158.017 C13H2+ 1 158.0151 12.13
158.0724 C11H10O+ 1 158.0726 -1.51
158.0964 C11H12N+ 1 158.0964 -0.01
159.0807 C11H11O+ 1 159.0804 1.58
159.104 C11H13N+ 1 159.1043 -1.42
160.0757 C10H10NO+ 1 160.0757 -0.2
161.0835 C10H11NO+ 1 161.0835 -0.18
161.1202 C11H15N+ 1 161.1199 1.94
162.0913 C10H12NO+ 1 162.0913 -0.25
162.1275 C11H16N+ 1 162.1277 -1.15
163.0991 C10H13NO+ 1 163.0992 -0.33
164.1071 C10H14NO+ 1 164.107 0.62
172.0326 C14H4+ 1 172.0308 10.58
172.1121 C12H14N+ 1 172.1121 -0.04
173.0962 C12H13O+ 1 173.0961 0.45
173.1199 C12H15N+ 1 173.1199 -0.11
174.0913 C11H12NO+ 1 174.0913 -0.04
174.1278 C12H16N+ 1 174.1277 0.17
175.0992 C11H13NO+ 1 175.0992 0.15
176.1069 C11H14NO+ 1 176.107 -0.27
188.107 C12H14NO+ 1 188.107 0.13
189.1148 C12H15NO+ 1 189.1148 0.07
190.1226 C12H16NO+ 1 190.1226 -0.23
201.1275 C14H17O+ 1 201.1274 0.63
202.1227 C13H16NO+ 1 202.1226 0.06
203.1304 C13H17NO+ 1 203.1305 -0.14
216.1387 C14H18NO+ 1 216.1383 1.67
218.1539 C14H20NO+ 1 218.1539 -0.33
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
55.0542 9841.2 3
57.0699 31858.1 10
67.0541 3994.1 1
71.0854 5139.1 1
79.0541 8668.4 2
81.0699 16436.7 5
82.0287 5086.3 1
83.0856 17890.8 6
91.0542 3059.3 1
97.1012 9264.8 3
105.0698 4723.7 1
106.0652 24794.4 8
107.0492 8854.5 2
107.0855 10213.9 3
108.0443 4979.3 1
109.0521 4851.5 1
109.1011 6233.1 2
110.06 5387.4 1
117.0699 3983.6 1
119.0856 5542.3 1
120.0808 66704.1 22
121.101 3257 1
122.06 53928.8 18
130.0652 8811.3 2
131.0495 4809.3 1
131.0732 7309.1 2
131.0855 4543.5 1
132.081 12549 4
133.0522 27530.2 9
133.0648 5419.7 1
134.06 217151.3 73
134.0963 19732 6
135.0803 8004.4 2
136.0757 61274.1 20
137.0834 12264 4
138.0913 6780.5 2
144.0013 8529.3 2
144.0559 6317.7 2
144.0808 28788.5 9
145.0646 17005.5 5
145.0887 6039.3 2
145.1012 45836.8 15
146.0599 46586.9 15
146.0964 10815.7 3
147.0678 115878.2 38
148.0756 853583.2 287
150.0913 36622.8 12
155.0856 6734.2 2
157.0883 19457.2 6
158.017 30186.3 10
158.0724 19143.5 6
158.0964 102311.5 34
159.0807 4834 1
159.104 11088.4 3
160.0757 135405.5 45
161.0835 108468.6 36
161.1202 16632.6 5
162.0913 329235.4 110
162.1275 43732.2 14
163.0991 6152.8 2
164.1071 3867.5 1
172.0326 5015.4 1
172.1121 84350 28
173.0962 88609.7 29
173.1199 114781.4 38
174.0913 375847.6 126
174.1278 30652.7 10
175.0992 200493.4 67
176.1069 582354.2 195
188.107 465977.2 156
189.1148 353500.2 118
190.1226 947180 318
201.1275 19103.1 6
202.1227 409049.6 137
203.1304 179820.6 60
216.1387 6496.7 2
218.1539 2969103.2 999
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