ACCESSION: MSBNK-LCSB-LU042104
RECORD_TITLE: Ethoxyquin; LC-ESI-QFT; MS2; CE: 60; 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 7923
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7921
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 13280263.6875
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: splash10-01vt-0910000000-ad55c498132fae8d29d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0385 C4H5+ 1 53.0386 -1.05
55.0542 C4H7+ 1 55.0542 -0.51
56.0494 C3H6N+ 1 56.0495 -0.58
57.0699 C4H9+ 1 57.0699 -0.13
65.0386 C5H5+ 1 65.0386 -0.3
67.0542 C5H7+ 1 67.0542 -0.76
69.0697 C5H9+ 1 69.0699 -2.38
71.0853 C5H11+ 1 71.0855 -2.91
79.0542 C6H7+ 1 79.0542 -0.08
80.0494 C5H6N+ 1 80.0495 -0.35
81.0572 C5H7N+ 1 81.0573 -1.63
81.0698 C6H9+ 1 81.0699 -0.44
82.0287 C4H4NO+ 1 82.0287 -0.78
83.0856 C6H11+ 1 83.0855 0.52
84.0443 C4H6NO+ 1 84.0444 -0.74
91.0542 C7H7+ 1 91.0542 0.16
92.0495 C6H6N+ 1 92.0495 0.05
93.0571 C6H7N+ 1 93.0573 -2.31
93.0699 C7H9+ 1 93.0699 -0.04
94.0652 C6H8N+ 1 94.0651 0.66
95.0491 C6H7O+ 1 95.0491 -0.62
96.0443 C5H6NO+ 1 96.0444 -0.64
97.1012 C7H13+ 1 97.1012 0.54
98.014 C8H2+ 1 98.0151 -11.44
103.0541 C8H7+ 1 103.0542 -0.78
105.0577 C7H7N+ 1 105.0573 3.41
105.0698 C8H9+ 1 105.0699 -0.62
106.0651 C7H8N+ 1 106.0651 -0.33
107.0491 C7H7O+ 1 107.0491 -0.59
107.0855 C8H11+ 1 107.0855 -0.31
108.0444 C6H6NO+ 1 108.0444 -0.16
108.0807 C7H10N+ 1 108.0808 -0.52
109.0521 C6H7NO+ 1 109.0522 -0.83
109.1011 C8H13+ 1 109.1012 -0.79
110.06 C6H8NO+ 1 110.06 -0.57
115.0538 C9H7+ 1 115.0542 -3.48
116.0493 C8H6N+ 1 116.0495 -1.55
117.0574 C8H7N+ 1 117.0573 0.46
117.0697 C9H9+ 1 117.0699 -1.39
118.065 C8H8N+ 1 118.0651 -1.19
119.0492 C8H7O+ 1 119.0491 0.63
119.0729 C8H9N+ 1 119.073 -0.76
119.0856 C9H11+ 1 119.0855 0.24
120.0808 C8H10N+ 1 120.0808 -0.15
121.0648 C8H9O+ 1 121.0648 0
121.1011 C9H13+ 1 121.1012 -0.7
122.06 C7H8NO+ 1 122.06 -0.13
129.0699 C10H9+ 1 129.0699 -0.16
130.0412 C9H6O+ 1 130.0413 -1.13
130.0651 C9H8N+ 1 130.0651 0.12
130.0775 C10H10+ 1 130.0777 -1.89
131.0492 C9H7O+ 1 131.0491 0.42
131.073 C9H9N+ 1 131.073 0.38
131.0854 C10H11+ 1 131.0855 -0.81
132.0807 C9H10N+ 1 132.0808 -0.64
133.0522 C8H7NO+ 1 133.0522 -0.09
133.0646 C9H9O+ 1 133.0648 -1.72
134.06 C8H8NO+ 1 134.06 -0.41
134.0964 C9H12N+ 1 134.0964 -0.48
135.0678 C8H9NO+ 1 135.0679 -0.84
135.0807 C9H11O+ 1 135.0804 1.63
136.0757 C8H10NO+ 1 136.0757 0.09
137.0834 C8H11NO+ 1 137.0835 -1
138.0912 C8H12NO+ 1 138.0913 -1.09
143.0731 C10H9N+ 1 143.073 1.1
143.0856 C11H11+ 1 143.0855 0.23
144.0012 C12+ 1 143.9995 12.1
144.0559 C10H8O+ 1 144.057 -7.64
144.0808 C10H10N+ 1 144.0808 -0.05
145.0648 C10H9O+ 1 145.0648 -0.1
145.089 C10H11N+ 1 145.0886 2.91
145.1011 C11H13+ 1 145.1012 -0.26
146.06 C9H8NO+ 1 146.06 -0.17
146.0963 C10H12N+ 1 146.0964 -0.54
147.0678 C9H9NO+ 1 147.0679 -0.15
148.0756 C9H10NO+ 1 148.0757 -0.54
149.0832 C9H11NO+ 1 149.0835 -2.36
150.0914 C9H12NO+ 1 150.0913 0.11
155.0855 C12H11+ 1 155.0855 -0.18
156.0808 C11H10N+ 1 156.0808 -0.04
157.0645 C11H9O+ 1 157.0648 -1.74
157.0887 C11H11N+ 1 157.0886 0.36
158.0169 C13H2+ 1 158.0151 11.65
158.0722 C11H10O+ 1 158.0726 -2.67
158.0964 C11H12N+ 1 158.0964 -0.2
159.068 C10H9NO+ 1 159.0679 1.12
159.0804 C11H11O+ 1 159.0804 0.05
159.1044 C11H13N+ 1 159.1043 1.07
160.0756 C10H10NO+ 1 160.0757 -0.3
161.0834 C10H11NO+ 1 161.0835 -0.46
161.1199 C11H15N+ 1 161.1199 0.05
162.0913 C10H12NO+ 1 162.0913 -0.54
162.1276 C11H16N+ 1 162.1277 -0.59
163.0989 C10H13NO+ 1 163.0992 -1.92
164.1069 C10H14NO+ 1 164.107 -0.68
172.1121 C12H14N+ 1 172.1121 -0.13
173.0832 C11H11NO+ 1 173.0835 -1.82
173.0963 C12H13O+ 1 173.0961 1.07
173.1199 C12H15N+ 1 173.1199 -0.29
174.0913 C11H12NO+ 1 174.0913 -0.31
175.0991 C11H13NO+ 1 175.0992 -0.2
176.1069 C11H14NO+ 1 176.107 -0.35
188.107 C12H14NO+ 1 188.107 -0.04
189.1148 C12H15NO+ 1 189.1148 -0.34
190.1226 C12H16NO+ 1 190.1226 -0.47
201.1269 C14H17O+ 1 201.1274 -2.4
202.1226 C13H16NO+ 1 202.1226 -0.24
203.1303 C13H17NO+ 1 203.1305 -0.59
216.1375 C14H18NO+ 1 216.1383 -3.49
218.1539 C14H20NO+ 1 218.1539 -0.26
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
53.0022 2466.5 2
53.0385 4406.3 3
55.0542 21240.7 17
56.0494 2779.2 2
57.0699 56298.7 47
65.0386 10301.8 8
67.0542 6578.2 5
69.0697 3767.2 3
71.0853 3154.8 2
79.0542 38895.2 32
80.0494 4050.5 3
81.0572 2931.5 2
81.0698 34936 29
82.0287 10899 9
83.0856 14897.8 12
84.0443 3644.6 3
91.0542 20130.5 16
92.0495 3648.5 3
93.0571 3442.2 2
93.0699 10308.6 8
94.0652 11488.4 9
95.0491 4863.5 4
96.0443 5180.5 4
97.1012 3008.6 2
98.014 2659.6 2
103.0541 17770.5 14
105.0577 3424.3 2
105.0698 19605.5 16
106.0651 133380.9 112
107.0491 46400.5 39
107.0855 19256.9 16
108.0444 15403.9 13
108.0807 6802.6 5
109.0521 15621.6 13
109.1011 5706.6 4
110.06 10239.8 8
115.0538 2943.6 2
116.0493 4149.2 3
117.0574 5729.6 4
117.0697 20400.9 17
118.065 17271.5 14
119.0492 2192.6 1
119.0729 12871.3 10
119.0856 10132.4 8
120.0808 191129.2 161
121.0648 7388.4 6
121.1011 6973.2 5
122.06 124339 104
129.0699 8004.9 6
130.0412 2519.3 2
130.0651 28830.7 24
130.0775 11755 9
131.0492 20053.8 16
131.073 11395.6 9
131.0854 10756.9 9
132.0807 35975.2 30
133.0522 160699.4 135
133.0646 9161.2 7
134.06 528172.8 445
134.0964 33160.7 27
135.0678 9948.1 8
135.0807 10955 9
136.0757 43980.3 37
137.0834 15143.6 12
138.0912 9364.3 7
143.0731 6151.3 5
143.0856 3149.7 2
144.0012 9398.7 7
144.0559 21256.5 17
144.0808 49726.9 41
145.0648 27380.7 23
145.089 13004.3 10
145.1011 84342.1 71
146.06 235539 198
146.0963 68339.5 57
147.0678 319637.2 269
148.0756 1183703.2 999
149.0832 6262.4 5
150.0914 39125.2 33
155.0855 15340.9 12
156.0808 2756.2 2
157.0645 3198.8 2
157.0887 46589.3 39
158.0169 11758.4 9
158.0722 63097.1 53
158.0964 199254.2 168
159.068 15708.6 13
159.0804 5086.9 4
159.1044 17952.6 15
160.0756 484796.7 409
161.0834 224407.6 189
161.1199 41773.3 35
162.0913 303014.1 255
162.1276 64962.7 54
163.0989 7938.3 6
164.1069 6933.3 5
172.1121 86364 72
173.0832 7263.6 6
173.0963 66066.4 55
173.1199 81901.6 69
174.0913 888143.6 749
175.0991 260810.4 220
176.1069 250406 211
188.107 751853 634
189.1148 250605.1 211
190.1226 571810.2 482
201.1269 7526 6
202.1226 644689 544
203.1303 81616.4 68
216.1375 3126.5 2
218.1539 511024.8 431
//
