ACCESSION: MSBNK-LCSB-LU042105
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 75; 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 7879
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7876
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 2022973
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: splash10-01wb-0900000000-a004d108f2dafacb6a1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.19
55.0179 C3H3O+ 1 55.0178 1.37
55.0542 C4H7+ 1 55.0542 0.18
56.0494 C3H6N+ 1 56.0495 -2.07
57.0699 C4H9+ 1 57.0699 0.74
65.0385 C5H5+ 1 65.0386 -1.12
67.0542 C5H7+ 1 67.0542 -1.1
69.0698 C5H9+ 1 69.0699 -1.17
77.0383 C6H5+ 1 77.0386 -3.46
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -1.21
81.0573 C5H7N+ 1 81.0573 -0.03
81.0699 C6H9+ 1 81.0699 -0.16
82.0288 C4H4NO+ 1 82.0287 0.15
83.0854 C6H11+ 1 83.0855 -1.13
84.0446 C4H6NO+ 1 84.0444 2.25
91.0542 C7H7+ 1 91.0542 -0.42
92.0494 C6H6N+ 1 92.0495 -0.7
93.0572 C6H7N+ 1 93.0573 -1.08
93.0699 C7H9+ 1 93.0699 -0.12
94.0651 C6H8N+ 1 94.0651 -0.64
95.0491 C6H7O+ 1 95.0491 -0.62
96.0444 C5H6NO+ 1 96.0444 -0.32
98.014 C8H2+ 1 98.0151 -11.52
103.0543 C8H7+ 1 103.0542 0.25
105.0573 C7H7N+ 1 105.0573 -0.15
105.0699 C8H9+ 1 105.0699 0.33
106.0651 C7H8N+ 1 106.0651 0.18
107.0491 C7H7O+ 1 107.0491 -0.09
107.0855 C8H11+ 1 107.0855 -0.52
108.0444 C6H6NO+ 1 108.0444 0.54
108.0808 C7H10N+ 1 108.0808 0.32
109.0523 C6H7NO+ 1 109.0522 0.71
109.1011 C8H13+ 1 109.1012 -0.37
110.0601 C6H8NO+ 1 110.06 0.88
115.0543 C9H7+ 1 115.0542 0.3
116.0494 C8H6N+ 1 116.0495 -0.95
116.0622 C9H8+ 1 116.0621 1.39
117.0572 C8H7N+ 1 117.0573 -0.91
117.0698 C9H9+ 1 117.0699 -0.67
118.0651 C8H8N+ 1 118.0651 -0.29
119.0492 C8H7O+ 1 119.0491 0.38
119.073 C8H9N+ 1 119.073 0.65
119.0856 C9H11+ 1 119.0855 0.37
120.0444 C7H6NO+ 1 120.0444 -0.14
120.0808 C8H10N+ 1 120.0808 0.23
121.0647 C8H9O+ 1 121.0648 -0.82
121.1012 C9H13+ 1 121.1012 0.24
122.06 C7H8NO+ 1 122.06 -0.13
128.0619 C10H8+ 1 128.0621 -1.14
129.0699 C10H9+ 1 129.0699 0.31
130.0411 C9H6O+ 1 130.0413 -1.71
130.0652 C9H8N+ 1 130.0651 0.59
130.0777 C10H10+ 1 130.0777 0.22
131.0492 C9H7O+ 1 131.0491 0.19
131.073 C9H9N+ 1 131.073 0.14
131.0854 C10H11+ 1 131.0855 -1.04
132.0808 C9H10N+ 1 132.0808 0.51
133.0522 C8H7NO+ 1 133.0522 0.14
134.06 C8H8NO+ 1 134.06 -0.07
135.068 C8H9NO+ 1 135.0679 0.86
135.0804 C9H11O+ 1 135.0804 -0.29
136.0757 C8H10NO+ 1 136.0757 0.09
137.0834 C8H11NO+ 1 137.0835 -0.67
138.0913 C8H12NO+ 1 138.0913 -0.09
143.073 C10H9N+ 1 143.073 0.14
143.0857 C11H11+ 1 143.0855 1.4
144.0012 C12+ 1 143.9995 12.42
144.0559 C10H8O+ 1 144.057 -7.64
144.0808 C10H10N+ 1 144.0808 0.48
145.0524 C9H7NO+ 1 145.0522 1.18
145.065 C10H9O+ 1 145.0648 1.16
145.0885 C10H11N+ 1 145.0886 -0.56
145.1012 C11H13+ 1 145.1012 0.37
146.0601 C9H8NO+ 1 146.06 0.36
146.0965 C10H12N+ 1 146.0964 0.19
147.0679 C9H9NO+ 1 147.0679 -0.04
148.0757 C9H10NO+ 1 148.0757 -0.13
149.0835 C9H11NO+ 1 149.0835 -0.21
150.0916 C9H12NO+ 1 150.0913 1.44
155.0852 C12H11+ 1 155.0855 -2.25
156.0806 C11H10N+ 1 156.0808 -1.12
157.0646 C11H9O+ 1 157.0648 -1.25
157.0886 C11H11N+ 1 157.0886 -0.02
158.0724 C11H10O+ 1 158.0726 -1.13
158.0965 C11H12N+ 1 158.0964 0.57
159.068 C10H9NO+ 1 159.0679 0.55
159.1038 C11H13N+ 1 159.1043 -2.58
160.0757 C10H10NO+ 1 160.0757 0.18
161.0835 C10H11NO+ 1 161.0835 -0.09
161.1199 C11H15N+ 1 161.1199 0.05
162.0913 C10H12NO+ 1 162.0913 -0.16
162.1281 C11H16N+ 1 162.1277 2.14
172.1121 C12H14N+ 1 172.1121 0.23
173.0837 C11H11NO+ 1 173.0835 1.09
173.0961 C12H13O+ 1 173.0961 0.19
173.1199 C12H15N+ 1 173.1199 -0.29
174.0914 C11H12NO+ 1 174.0913 0.22
175.0992 C11H13NO+ 1 175.0992 0.06
176.1069 C11H14NO+ 1 176.107 -0.27
188.1071 C12H14NO+ 1 188.107 0.37
189.1149 C12H15NO+ 1 189.1148 0.23
190.1227 C12H16NO+ 1 190.1226 0.17
202.1227 C13H16NO+ 1 202.1226 0.06
203.131 C13H17NO+ 1 203.1305 2.57
218.1543 C14H20NO+ 1 218.1539 1.56
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
53.0386 5413.1 9
55.0179 3546 6
55.0542 14810.6 25
56.0494 2164 3
57.0699 24279.6 42
65.0385 18906.9 32
67.0542 4005.8 6
69.0698 2666 4
77.0383 2818.9 4
79.0542 51923.5 90
80.0494 5981.1 10
81.0573 3711.2 6
81.0699 16962.7 29
82.0288 4993.8 8
83.0854 3629.3 6
84.0446 2572.3 4
91.0542 26517.4 46
92.0494 5095.8 8
93.0572 4679.1 8
93.0699 12024 20
94.0651 12798.9 22
95.0491 14510.7 25
96.0444 3912.1 6
98.014 3539 6
103.0543 29772.2 51
105.0573 8793.7 15
105.0699 23065.6 40
106.0651 114979.3 199
107.0491 66118.9 114
107.0855 7773.7 13
108.0444 15703.1 27
108.0808 5359.2 9
109.0523 18816.9 32
109.1011 2984.9 5
110.0601 9681.9 16
115.0543 11254.2 19
116.0494 5199.1 9
116.0622 3063.4 5
117.0572 13851.5 24
117.0698 19601.4 34
118.0651 43531 75
119.0492 1923.9 3
119.073 26975.4 46
119.0856 4565.4 7
120.0444 8113.8 14
120.0808 122413.1 212
121.0647 8699 15
121.1012 4175.2 7
122.06 93174.3 161
128.0619 3764.5 6
129.0699 14966.4 25
130.0411 4025.3 6
130.0652 24410.2 42
130.0777 13705.1 23
131.0492 14070.4 24
131.073 26093.2 45
131.0854 3975.3 6
132.0808 36546.3 63
133.0522 196691.6 341
134.06 296807.1 515
135.068 12242.8 21
135.0804 2840.3 4
136.0757 10594.8 18
137.0834 6566.3 11
138.0913 3274.4 5
143.073 8658.4 15
143.0857 4421.4 7
144.0012 10870.9 18
144.0559 27284.3 47
144.0808 34308.2 59
145.0524 2189.8 3
145.065 13049.8 22
145.0885 8868.2 15
145.1012 30406.4 52
146.0601 276498.1 480
146.0965 103638.4 179
147.0679 169872.8 294
148.0757 365389.8 634
149.0835 5607.6 9
150.0916 11330.8 19
155.0852 9871.5 17
156.0806 7940.9 13
157.0646 4290.4 7
157.0886 25784 44
158.0724 46302.6 80
158.0965 107368.6 186
159.068 31919.9 55
159.1038 5439.3 9
160.0757 506601.8 879
161.0835 80274.8 139
161.1199 20023.8 34
162.0913 65047.6 112
162.1281 10930.3 18
172.1121 25569.1 44
173.0837 5967.5 10
173.0961 10669.1 18
173.1199 9539.6 16
174.0914 575357.6 999
175.0992 65662.9 114
176.1069 19784 34
188.1071 276416.2 479
189.1149 33395.4 57
190.1227 73691.2 127
202.1227 224396.3 389
203.131 5621.9 9
218.1543 20915 36
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