ACCESSION: MSBNK-LCSB-LU103905
RECORD_TITLE: Etofenprox; 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 1039
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8886
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8883
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Etofenprox
CH$NAME: 1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C25H28O3
CH$EXACT_MASS: 376.2038
CH$SMILES: CCOC1=CC=C(C=C1)C(C)(C)COCC1=CC(OC2=CC=CC=C2)=CC=C1
CH$IUPAC: InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
CH$LINK: CAS
853-39-4
CH$LINK: CHEBI
39348
CH$LINK: KEGG
D09202
CH$LINK: PUBCHEM
CID:71245
CH$LINK: INCHIKEY
YREQHYQNNWYQCJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
64377
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.967 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 377.2111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6937436.25
MS$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$SPLASH: splash10-0avl-2920000000-551f92238a4f2ef65e51
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.47
55.0179 C3H3O+ 1 55.0178 1.58
55.0543 C4H7+ 1 55.0542 1.15
59.0491 C3H7O+ 1 59.0491 -0.78
65.0385 C5H5+ 1 65.0386 -0.68
67.0542 C5H7+ 1 67.0542 0
69.0334 C4H5O+ 1 69.0335 -0.98
69.0698 C5H9+ 1 69.0699 -1.32
79.0543 C6H7+ 1 79.0542 0.4
81.0335 C5H5O+ 1 81.0335 0.51
81.0699 C6H9+ 1 81.0699 0.69
83.0492 C5H7O+ 1 83.0491 0.42
87.0441 C4H7O2+ 1 87.0441 0.38
91.0543 C7H7+ 1 91.0542 0.89
93.0699 C7H9+ 1 93.0699 0.58
95.0492 C6H7O+ 1 95.0491 0.22
95.0856 C7H11+ 1 95.0855 1.1
97.0649 C6H9O+ 1 97.0648 1.54
103.0543 C8H7+ 1 103.0542 0.87
104.062 C8H8+ 1 104.0621 -0.43
105.07 C8H9+ 1 105.0699 0.78
107.0492 C7H7O+ 1 107.0491 0.57
107.0856 C8H11+ 1 107.0855 0.42
109.0649 C7H9O+ 1 109.0648 0.77
109.1013 C8H13+ 1 109.1012 1.32
111.0806 C7H11O+ 1 111.0804 1.25
115.0543 C9H7+ 1 115.0542 0.53
116.0621 C9H8+ 1 116.0621 0.23
117.0699 C9H9+ 1 117.0699 0.59
119.0856 C9H11+ 1 119.0855 0.66
121.0649 C8H9O+ 1 121.0648 0.71
123.0804 C8H11O+ 1 123.0804 -0.11
128.0621 C10H8+ 1 128.0621 0.58
129.07 C10H9+ 1 129.0699 1.07
130.0778 C10H10+ 1 130.0777 0.38
131.0491 C9H7O+ 1 131.0491 -0.35
131.0856 C10H11+ 1 131.0855 0.63
132.0572 C9H8O+ 1 132.057 1.41
133.0648 C9H9O+ 1 133.0648 0.38
133.1013 C10H13+ 1 133.1012 1.12
135.0805 C9H11O+ 1 135.0804 0.53
141.0699 C11H9+ 1 141.0699 0.43
142.0778 C11H10+ 1 142.0777 0.98
143.0856 C11H11+ 1 143.0855 0.67
144.057 C10H8O+ 1 144.057 0.21
145.0648 C10H9O+ 1 145.0648 0.12
145.1015 C11H13+ 1 145.1012 2.27
146.0728 C10H10O+ 1 146.0726 1.39
147.0805 C10H11O+ 1 147.0804 0.56
147.1167 C11H15+ 1 147.1168 -0.63
152.0618 C12H8+ 1 152.0621 -1.75
153.07 C12H9+ 1 153.0699 1.07
155.0858 C12H11+ 1 155.0855 1.77
156.0934 C12H12+ 1 156.0934 0.51
157.0649 C11H9O+ 1 157.0648 0.57
157.1014 C12H13+ 1 157.1012 1.39
158.0728 C11H10O+ 1 158.0726 1.07
159.0805 C11H11O+ 1 159.0804 0.6
160.0879 C11H12O+ 1 160.0883 -2.25
161.0961 C11H13O+ 1 161.0961 0.24
165.0701 C13H9+ 1 165.0699 1.25
166.0776 C13H10+ 1 166.0777 -0.49
167.086 C13H11+ 1 167.0855 2.54
169.0648 C12H9O+ 1 169.0648 0.07
169.101 C13H13+ 1 169.1012 -1.34
171.0805 C12H11O+ 1 171.0804 0.36
171.1166 C13H15+ 1 171.1168 -1.2
172.0883 C12H12O+ 1 172.0883 0.11
173.0962 C12H13O+ 1 173.0961 0.48
178.0773 C14H10+ 1 178.0777 -2
179.0856 C14H11+ 1 179.0855 0.5
180.0934 C14H12+ 1 180.0934 0.26
181.0645 C13H9O+ 1 181.0648 -1.86
181.1014 C14H13+ 1 181.1012 1.04
182.0726 C13H10O+ 1 182.0726 -0.07
183.0808 C13H11O+ 1 183.0804 1.69
183.1171 C14H15+ 1 183.1168 1.65
184.088 C13H12O+ 1 184.0883 -1.69
185.0962 C13H13O+ 1 185.0961 0.64
189.07 C15H9+ 1 189.0699 0.81
190.078 C15H10+ 1 190.0777 1.8
191.0856 C15H11+ 1 191.0855 0.13
192.0934 C15H12+ 1 192.0934 0.31
193.1013 C15H13+ 1 193.1012 0.73
194.0727 C14H10O+ 1 194.0726 0.32
194.1089 C15H14+ 1 194.109 -0.67
195.0806 C14H11O+ 1 195.0804 1.05
195.1163 C15H15+ 1 195.1168 -2.52
196.0883 C14H12O+ 1 196.0883 -0.02
197.0961 C14H13O+ 1 197.0961 -0.15
198.1036 C14H14O+ 1 198.1039 -1.36
199.1113 C14H15O+ 1 199.1117 -2.24
202.0776 C16H10+ 1 202.0777 -0.45
203.0855 C16H11+ 1 203.0855 0.03
204.0932 C16H12+ 1 204.0934 -0.91
205.1013 C16H13+ 1 205.1012 0.61
206.1086 C16H14+ 1 206.109 -2.18
207.0807 C15H11O+ 1 207.0804 1.29
207.1169 C16H15+ 1 207.1168 0.14
208.0886 C15H12O+ 1 208.0883 1.45
208.1244 C16H16+ 1 208.1247 -1.37
209.0964 C15H13O+ 1 209.0961 1.4
210.1039 C15H14O+ 1 210.1039 -0.03
211.1117 C15H15O+ 1 211.1117 -0.07
215.0854 C17H11+ 1 215.0855 -0.43
216.0931 C17H12+ 1 216.0934 -1.24
217.1014 C17H13+ 1 217.1012 0.9
219.0805 C16H11O+ 1 219.0804 0.22
219.1174 C17H15+ 1 219.1168 2.83
220.0886 C16H12O+ 1 220.0883 1.57
221.0963 C16H13O+ 1 221.0961 0.97
222.1039 C16H14O+ 1 222.1039 0.03
223.1119 C16H15O+ 1 223.1117 0.81
224.12 C16H16O+ 1 224.1196 1.72
230.1089 C18H14+ 1 230.109 -0.45
231.1172 C18H15+ 1 231.1168 1.49
232.0901 C17H12O+ 1 232.0883 7.73
233.0959 C17H13O+ 1 233.0961 -0.79
233.1331 C18H17+ 1 233.1325 2.78
234.1038 C17H14O+ 1 234.1039 -0.36
235.1123 C17H15O+ 1 235.1117 2.52
236.1197 C17H16O+ 1 236.1196 0.6
237.1269 C17H17O+ 1 237.1274 -1.89
245.0961 C18H13O+ 1 245.0961 0.05
247.1113 C18H15O+ 1 247.1117 -1.82
247.1484 C19H19+ 1 247.1481 0.99
248.1197 C18H16O+ 1 248.1196 0.37
249.1273 C18H17O+ 1 249.1274 -0.53
258.104 C19H14O+ 1 258.1039 0.4
259.1116 C19H15O+ 1 259.1117 -0.58
263.1433 C19H19O+ 1 263.143 0.79
273.1274 C20H17O+ 1 273.1274 0.19
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
53.0386 7714.9 71
55.0179 4737.8 44
55.0543 18040.4 168
59.0491 4613.8 43
65.0385 7014.9 65
67.0542 26711 249
69.0334 3450.6 32
69.0698 2432.1 22
79.0543 38317.3 357
81.0335 2255.5 21
81.0699 19432.1 181
83.0492 4366.7 40
87.0441 1988 18
91.0543 107155.4 999
93.0699 35160.4 327
95.0492 24066.5 224
95.0856 20989.7 195
97.0649 2662.7 24
103.0543 7632.8 71
104.062 1871.6 17
105.07 96539.5 900
107.0492 15427.6 143
107.0856 35976.1 335
109.0649 14856.5 138
109.1013 2367.3 22
111.0806 2484.8 23
115.0543 53140.9 495
116.0621 6370.6 59
117.0699 46350.2 432
119.0856 27194.2 253
121.0649 82747.6 771
123.0804 8494.2 79
128.0621 18329.3 170
129.07 15940 148
130.0778 6309.2 58
131.0491 3109.7 28
131.0856 11261.3 104
132.0572 3732.9 34
133.0648 10172.9 94
133.1013 21965.8 204
135.0805 63313.6 590
141.0699 15296.6 142
142.0778 27268.7 254
143.0856 15743.7 146
144.057 9005.9 83
145.0648 21477.4 200
145.1015 13397.6 124
146.0728 25295.2 235
147.0805 16345 152
147.1167 2355.5 21
152.0618 3676.2 34
153.07 6745.7 62
155.0858 11073 103
156.0934 5089.3 47
157.0649 6274.6 58
157.1014 9096 84
158.0728 19083.8 177
159.0805 21076.9 196
160.0879 4765.7 44
161.0961 26946.6 251
165.0701 14659.9 136
166.0776 6221.2 57
167.086 5004.5 46
169.0648 3849.1 35
169.101 3281.4 30
171.0805 11607.3 108
171.1166 2237 20
172.0883 10144.4 94
173.0962 11441.9 106
178.0773 8190.4 76
179.0856 12101.1 112
180.0934 4893 45
181.0645 5903.5 55
181.1014 5637.4 52
182.0726 5576 51
183.0808 9431.7 87
183.1171 2481.9 23
184.088 2523.7 23
185.0962 18436.5 171
189.07 3174.3 29
190.078 2347.1 21
191.0856 6828.2 63
192.0934 5749.3 53
193.1013 14654.5 136
194.0727 3919.9 36
194.1089 3876 36
195.0806 21702.6 202
195.1163 4033.5 37
196.0883 9582.5 89
197.0961 4689.1 43
198.1036 3120.3 29
199.1113 2627.5 24
202.0776 2653.8 24
203.0855 12085.2 112
204.0932 3947.2 36
205.1013 7282 67
206.1086 3294.5 30
207.0807 11745.4 109
207.1169 3215.1 29
208.0886 21148.6 197
208.1244 2490.6 23
209.0964 30409.9 283
210.1039 6958 64
211.1117 4214.7 39
215.0854 6287.6 58
216.0931 4580.5 42
217.1014 7104.2 66
219.0805 5816.2 54
219.1174 2958.6 27
220.0886 5899.8 55
221.0963 30281.6 282
222.1039 25725.3 239
223.1119 10208.9 95
224.12 4064.8 37
230.1089 3407.4 31
231.1172 5821.4 54
232.0901 2063.2 19
233.0959 8248.4 76
233.1331 2220 20
234.1038 7626.1 71
235.1123 11891 110
236.1197 8821.8 82
237.1269 4186.3 39
245.0961 2459.4 22
247.1113 5313.1 49
247.1484 2147.4 20
248.1197 5756.2 53
249.1273 10539.3 98
258.104 6259.4 58
259.1116 10921.6 101
263.1433 5942.7 55
273.1274 2859.5 26
//
