ACCESSION: MSBNK-LCSB-LU103904
RECORD_TITLE: Etofenprox; 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 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 8911
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8909
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.967 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8475011.375
MS$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$SPLASH: splash10-059i-2930000000-7227f31ec7ecf819c48f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.77
55.018 C3H3O+ 1 55.0178 2.69
55.0542 C4H7+ 1 55.0542 -1.06
59.0492 C3H7O+ 1 59.0491 1.28
67.0542 C5H7+ 1 67.0542 -0.57
69.0336 C4H5O+ 1 69.0335 2
69.0699 C5H9+ 1 69.0699 0.34
79.0542 C6H7+ 1 79.0542 0.11
81.0699 C6H9+ 1 81.0699 -0.25
83.0493 C5H7O+ 1 83.0491 1.8
85.0649 C5H9O+ 1 85.0648 1.21
87.0441 C4H7O2+ 1 87.0441 0.64
91.0543 C7H7+ 1 91.0542 0.3
93.0699 C7H9+ 1 93.0699 0.33
95.0493 C6H7O+ 1 95.0491 1.51
95.0855 C7H11+ 1 95.0855 0.21
97.0649 C6H9O+ 1 97.0648 1.46
99.0442 C5H7O2+ 1 99.0441 1.65
103.0544 C8H7+ 1 103.0542 1.39
105.0699 C8H9+ 1 105.0699 0.49
107.0492 C7H7O+ 1 107.0491 0.64
107.0855 C8H11+ 1 107.0855 -0.08
109.0649 C7H9O+ 1 109.0648 0.77
109.1013 C8H13+ 1 109.1012 1.32
111.0805 C7H11O+ 1 111.0804 0.35
115.0542 C9H7+ 1 115.0542 -0.13
117.0699 C9H9+ 1 117.0699 0.2
119.0856 C9H11+ 1 119.0855 0.21
121.0648 C8H9O+ 1 121.0648 0.21
123.0804 C8H11O+ 1 123.0804 -0.48
125.0599 C7H9O2+ 1 125.0597 1.47
128.0622 C10H8+ 1 128.0621 0.94
129.0699 C10H9+ 1 129.0699 0.24
130.0781 C10H10+ 1 130.0777 2.96
131.0856 C10H11+ 1 131.0855 0.86
132.057 C9H8O+ 1 132.057 -0.1
133.0651 C9H9O+ 1 133.0648 1.99
133.1013 C10H13+ 1 133.1012 0.66
135.0805 C9H11O+ 1 135.0804 0.08
137.0963 C9H13O+ 1 137.0961 1.56
139.0754 C8H11O2+ 1 139.0754 0.21
141.0704 C11H9+ 1 141.0699 3.67
142.0778 C11H10+ 1 142.0777 0.44
143.0857 C11H11+ 1 143.0855 0.88
144.057 C10H8O+ 1 144.057 0.53
145.0648 C10H9O+ 1 145.0648 -0.09
145.1013 C11H13+ 1 145.1012 0.8
146.0725 C10H10O+ 1 146.0726 -0.7
147.0805 C10H11O+ 1 147.0804 0.46
147.1168 C11H15+ 1 147.1168 -0.32
149.0964 C10H13O+ 1 149.0961 2.33
153.0707 C12H9+ 1 153.0699 5.46
154.0772 C12H10+ 1 154.0777 -2.98
155.0857 C12H11+ 1 155.0855 1.18
156.0936 C12H12+ 1 156.0934 1.29
157.065 C11H9O+ 1 157.0648 1.55
157.1012 C12H13+ 1 157.1012 -0.06
158.0726 C11H10O+ 1 158.0726 0.1
159.0806 C11H11O+ 1 159.0804 0.69
160.0885 C11H12O+ 1 160.0883 1.37
161.0961 C11H13O+ 1 161.0961 -0.04
163.1121 C11H15O+ 1 163.1117 1.95
165.0704 C13H9+ 1 165.0699 2.91
166.0778 C13H10+ 1 166.0777 0.89
167.0857 C13H11+ 1 167.0855 0.9
169.1016 C13H13+ 1 169.1012 2.36
171.0803 C12H11O+ 1 171.0804 -0.71
171.117 C13H15+ 1 171.1168 1.12
172.0884 C12H12O+ 1 172.0883 0.64
173.0962 C12H13O+ 1 173.0961 0.75
175.1119 C12H15O+ 1 175.1117 1.03
177.0919 C11H13O2+ 1 177.091 4.89
179.0858 C14H11+ 1 179.0855 1.7
180.0944 C14H12+ 1 180.0934 5.6
181.0649 C13H9O+ 1 181.0648 0.41
181.1016 C14H13+ 1 181.1012 2.13
182.0727 C13H10O+ 1 182.0726 0.26
183.0808 C13H11O+ 1 183.0804 1.69
183.1171 C14H15+ 1 183.1168 1.31
184.0886 C13H12O+ 1 184.0883 1.62
185.096 C13H13O+ 1 185.0961 -0.35
187.1116 C13H15O+ 1 187.1117 -0.88
190.0778 C15H10+ 1 190.0777 0.67
191.0865 C15H11+ 1 191.0855 4.92
192.0938 C15H12+ 1 192.0934 2.22
193.1015 C15H13+ 1 193.1012 1.52
194.0734 C14H10O+ 1 194.0726 3.86
194.1094 C15H14+ 1 194.109 2.24
195.0804 C14H11O+ 1 195.0804 -0.13
195.117 C15H15+ 1 195.1168 0.92
196.0885 C14H12O+ 1 196.0883 1.22
197.0963 C14H13O+ 1 197.0961 1.16
198.1038 C14H14O+ 1 198.1039 -0.51
199.1116 C14H15O+ 1 199.1117 -0.94
203.0862 C16H11+ 1 203.0855 3.19
204.0935 C16H12+ 1 204.0934 0.73
205.1019 C16H13+ 1 205.1012 3.43
206.1093 C16H14+ 1 206.109 1.22
207.0806 C15H11O+ 1 207.0804 0.7
207.117 C16H15+ 1 207.1168 0.88
208.0882 C15H12O+ 1 208.0883 -0.16
208.1243 C16H16+ 1 208.1247 -1.67
209.0962 C15H13O+ 1 209.0961 0.53
210.104 C15H14O+ 1 210.1039 0.41
211.112 C15H15O+ 1 211.1117 1.3
213.1279 C15H17O+ 1 213.1274 2.57
217.1015 C17H13+ 1 217.1012 1.32
218.1093 C17H14+ 1 218.109 1.34
219.0808 C16H11O+ 1 219.0804 1.75
219.1171 C17H15+ 1 219.1168 1.44
220.0885 C16H12O+ 1 220.0883 1.08
221.0959 C16H13O+ 1 221.0961 -0.83
221.1331 C17H17+ 1 221.1325 2.79
222.104 C16H14O+ 1 222.1039 0.51
223.1118 C16H15O+ 1 223.1117 0.47
224.1194 C16H16O+ 1 224.1196 -0.59
225.1274 C16H17O+ 1 225.1274 -0.08
227.1067 C15H15O2+ 1 227.1067 0.08
229.1223 C15H17O2+ 1 229.1223 -0.07
231.081 C17H11O+ 1 231.0804 2.58
231.1174 C18H15+ 1 231.1168 2.28
233.0967 C17H13O+ 1 233.0961 2.55
233.1325 C18H17+ 1 233.1325 0.16
234.1034 C17H14O+ 1 234.1039 -1.99
235.1118 C17H15O+ 1 235.1117 0.44
236.1196 C17H16O+ 1 236.1196 0.02
237.1273 C17H17O+ 1 237.1274 -0.22
238.1351 C17H18O+ 1 238.1352 -0.44
239.1435 C17H19O+ 1 239.143 1.75
245.096 C18H13O+ 1 245.0961 -0.26
246.1039 C18H14O+ 1 246.1039 0.01
247.1119 C18H15O+ 1 247.1117 0.84
247.1487 C19H19+ 1 247.1481 2.47
248.1198 C18H16O+ 1 248.1196 0.8
249.1275 C18H17O+ 1 249.1274 0.63
250.1356 C18H18O+ 1 250.1352 1.39
251.1427 C18H19O+ 1 251.143 -1.39
253.1589 C18H21O+ 1 253.1587 0.96
259.1117 C19H15O+ 1 259.1117 -0.11
260.1195 C19H16O+ 1 260.1196 -0.26
261.1645 C20H21+ 1 261.1638 2.82
263.143 C19H19O+ 1 263.143 -0.13
264.1516 C19H20O+ 1 264.1509 2.6
273.127 C20H17O+ 1 273.1274 -1.48
277.1603 C20H21O+ 1 277.1587 5.67
279.1746 C20H23O+ 1 279.1743 0.86
287.1431 C21H19O+ 1 287.143 0.15
288.1516 C21H20O+ 1 288.1509 2.45
PK$NUM_PEAK: 148
PK$PEAK: m/z int. rel.int.
53.0387 5988.5 39
55.018 2206.4 14
55.0542 13548.1 89
59.0492 6946.3 45
67.0542 18646.1 122
69.0336 7913.5 52
69.0699 6715.1 44
79.0542 26243 172
81.0699 20635.4 135
83.0493 5847.8 38
85.0649 2425.6 15
87.0441 7272.8 47
91.0543 55728.2 366
93.0699 33321.1 218
95.0493 13585.6 89
95.0855 37935.2 249
97.0649 7438.7 48
99.0442 3636.8 23
103.0544 3407.3 22
105.0699 72990.5 479
107.0492 10439.8 68
107.0855 48547.4 319
109.0649 14736.8 96
109.1013 4743.3 31
111.0805 5425.8 35
115.0542 19571.1 128
117.0699 37972.4 249
119.0856 43568.6 286
121.0648 96315.5 633
123.0804 12028.3 79
125.0599 7879.1 51
128.0622 8400 55
129.0699 10632.3 69
130.0781 4206.6 27
131.0856 16501.1 108
132.057 2136.5 14
133.0651 5795.7 38
133.1013 26590 174
135.0805 152003.3 999
137.0963 4200.2 27
139.0754 3197.4 21
141.0704 3725 24
142.0778 11416.7 75
143.0857 25731 169
144.057 2142.8 14
145.0648 18595.5 122
145.1013 19183.7 126
146.0725 15808.2 103
147.0805 29230.3 192
147.1168 3007 19
149.0964 5176.6 34
153.0707 3225.3 21
154.0772 2154.6 14
155.0857 7926.5 52
156.0936 5544 36
157.065 3433.3 22
157.1012 19496.1 128
158.0726 14835 97
159.0806 34627.7 227
160.0885 5319.5 34
161.0961 89698.8 589
163.1121 2370 15
165.0704 4132.2 27
166.0778 2370.2 15
167.0857 2981.3 19
169.1016 3894.3 25
171.0803 10764.1 70
171.117 4738.2 31
172.0884 15631.6 102
173.0962 26473.2 173
175.1119 10317.6 67
177.0919 2653.6 17
179.0858 7031.5 46
180.0944 3948.4 25
181.0649 3152.2 20
181.1016 5381.7 35
182.0727 4701.4 30
183.0808 8393.9 55
183.1171 3031.2 19
184.0886 4809.4 31
185.096 38725.2 254
187.1116 10432.4 68
190.0778 2515.3 16
191.0865 3040.8 19
192.0938 4422.8 29
193.1015 9541.6 62
194.0734 2655.1 17
194.1094 5548.7 36
195.0804 16481.9 108
195.117 4464.9 29
196.0885 10953.3 71
197.0963 8513.7 55
198.1038 3662.5 24
199.1116 10211.3 67
203.0862 6176.3 40
204.0935 5189.3 34
205.1019 6610 43
206.1093 2670 17
207.0806 6876.6 45
207.117 2610 17
208.0882 19713.8 129
208.1243 3704.4 24
209.0962 38711.5 254
210.104 12321.9 80
211.112 10775.2 70
213.1279 4433.5 29
217.1015 4685.9 30
218.1093 3428 22
219.0808 4833.8 31
219.1171 7027.4 46
220.0885 3323.6 21
221.0959 17106.8 112
221.1331 2724.7 17
222.104 38710.2 254
223.1118 25318.3 166
224.1194 11081.7 72
225.1274 5118.6 33
227.1067 3693.1 24
229.1223 3061.9 20
231.081 2283.5 15
231.1174 4649.5 30
233.0967 6525.1 42
233.1325 3992.1 26
234.1034 9153.9 60
235.1118 18667.3 122
236.1196 25443.7 167
237.1273 23508.1 154
238.1351 4741.2 31
239.1435 2062.2 13
245.096 3274.7 21
246.1039 2603.5 17
247.1119 4858 31
247.1487 5399.9 35
248.1198 8199.9 53
249.1275 28858.8 189
250.1356 3146.1 20
251.1427 10895 71
253.1589 2758.9 18
259.1117 14898.6 97
260.1195 2745 18
261.1645 2228 14
263.143 24624.1 161
264.1516 4318.2 28
273.127 14160.5 93
277.1603 4146.3 27
279.1746 13491.8 88
287.1431 2718.9 17
288.1516 3130.8 20
//
