ACCESSION: MSBNK-LCSB-LU103906
RECORD_TITLE: Etofenprox; LC-ESI-QFT; MS2; CE: 90; 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 8875
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8870
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 7944908.375
MS$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$SPLASH: splash10-00kf-3910000000-d9d87304eedd99215d73
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.83
55.0179 C3H3O+ 1 55.0178 0.2
55.0542 C4H7+ 1 55.0542 -0.37
59.0491 C3H7O+ 1 59.0491 -0.78
65.0386 C5H5+ 1 65.0386 0.14
67.0542 C5H7+ 1 67.0542 0
69.0335 C4H5O+ 1 69.0335 0.46
69.07 C5H9+ 1 69.0699 1.11
79.0542 C6H7+ 1 79.0542 -0.28
81.0336 C5H5O+ 1 81.0335 0.99
81.0699 C6H9+ 1 81.0699 0.5
91.0543 C7H7+ 1 91.0542 0.39
93.07 C7H9+ 1 93.0699 0.82
95.0492 C6H7O+ 1 95.0491 0.54
95.0857 C7H11+ 1 95.0855 2.22
103.0543 C8H7+ 1 103.0542 0.28
104.0619 C8H8+ 1 104.0621 -1.16
105.0699 C8H9+ 1 105.0699 0.63
107.0492 C7H7O+ 1 107.0491 0.28
107.0856 C8H11+ 1 107.0855 0.7
109.0649 C7H9O+ 1 109.0648 0.77
111.0805 C7H11O+ 1 111.0804 0.83
115.0543 C9H7+ 1 115.0542 0.59
116.062 C9H8+ 1 116.0621 -0.16
117.0699 C9H9+ 1 117.0699 0.46
119.0856 C9H11+ 1 119.0855 0.34
121.0649 C8H9O+ 1 121.0648 0.52
123.0811 C8H11O+ 1 123.0804 5.59
128.062 C10H8+ 1 128.0621 -0.13
129.0699 C10H9+ 1 129.0699 0.36
130.0778 C10H10+ 1 130.0777 0.85
131.0492 C9H7O+ 1 131.0491 0.58
131.0856 C10H11+ 1 131.0855 0.28
132.0571 C9H8O+ 1 132.057 1.17
133.065 C9H9O+ 1 133.0648 1.42
133.1011 C10H13+ 1 133.1012 -0.71
135.0805 C9H11O+ 1 135.0804 0.42
141.0699 C11H9+ 1 141.0699 -0.11
142.0777 C11H10+ 1 142.0777 0.01
143.0856 C11H11+ 1 143.0855 0.77
144.057 C10H8O+ 1 144.057 0.21
145.0649 C10H9O+ 1 145.0648 0.54
145.101 C11H13+ 1 145.1012 -0.89
146.0726 C10H10O+ 1 146.0726 0.03
147.0806 C10H11O+ 1 147.0804 0.77
152.0621 C12H8+ 1 152.0621 0.06
153.0701 C12H9+ 1 153.0699 1.77
154.0777 C12H10+ 1 154.0777 0.09
155.0857 C12H11+ 1 155.0855 1.09
156.0935 C12H12+ 1 156.0934 1.19
157.0648 C11H9O+ 1 157.0648 0.28
157.1012 C12H13+ 1 157.1012 -0.06
158.0729 C11H10O+ 1 158.0726 1.74
159.0806 C11H11O+ 1 159.0804 1.27
160.0881 C11H12O+ 1 160.0883 -1.3
161.096 C11H13O+ 1 161.0961 -0.33
165.0701 C13H9+ 1 165.0699 1.43
166.0778 C13H10+ 1 166.0777 0.52
167.0855 C13H11+ 1 167.0855 0.07
169.065 C12H9O+ 1 169.0648 1.51
169.101 C13H13+ 1 169.1012 -1.25
171.0804 C12H11O+ 1 171.0804 -0.35
172.0882 C12H12O+ 1 172.0883 -0.42
178.0777 C14H10+ 1 178.0777 -0.28
179.0857 C14H11+ 1 179.0855 0.84
180.0927 C14H12+ 1 180.0934 -3.63
181.0649 C13H9O+ 1 181.0648 0.33
181.101 C14H13+ 1 181.1012 -1.07
182.0728 C13H10O+ 1 182.0726 1.1
183.0805 C13H11O+ 1 183.0804 0.19
185.0961 C13H13O+ 1 185.0961 0.07
189.07 C15H9+ 1 189.0699 0.41
190.0778 C15H10+ 1 190.0777 0.67
191.0854 C15H11+ 1 191.0855 -0.51
192.0933 C15H12+ 1 192.0934 -0.48
193.1014 C15H13+ 1 193.1012 1.36
194.0728 C14H10O+ 1 194.0726 0.87
195.0805 C14H11O+ 1 195.0804 0.5
196.0885 C14H12O+ 1 196.0883 1.3
197.0961 C14H13O+ 1 197.0961 -0.15
202.0784 C16H10+ 1 202.0777 3.25
203.0857 C16H11+ 1 203.0855 0.93
204.0935 C16H12+ 1 204.0934 0.81
205.1012 C16H13+ 1 205.1012 0.31
206.1097 C16H14+ 1 206.109 3.37
207.0806 C15H11O+ 1 207.0804 0.62
208.0882 C15H12O+ 1 208.0883 -0.38
209.0961 C15H13O+ 1 209.0961 0.24
210.1042 C15H14O+ 1 210.1039 1.21
215.0857 C17H11+ 1 215.0855 0.99
216.0935 C17H12+ 1 216.0934 0.73
217.1012 C17H13+ 1 217.1012 0.06
219.0807 C16H11O+ 1 219.0804 0.99
219.1174 C17H15+ 1 219.1168 2.62
220.0884 C16H12O+ 1 220.0883 0.39
221.0962 C16H13O+ 1 221.0961 0.62
222.1039 C16H14O+ 1 222.1039 -0.1
223.1119 C16H15O+ 1 223.1117 0.81
230.1096 C18H14+ 1 230.109 2.8
231.0806 C17H11O+ 1 231.0804 0.67
231.1167 C18H15+ 1 231.1168 -0.75
232.0882 C17H12O+ 1 232.0883 -0.29
233.0957 C17H13O+ 1 233.0961 -1.51
234.1038 C17H14O+ 1 234.1039 -0.69
235.1121 C17H15O+ 1 235.1117 1.42
245.0957 C18H13O+ 1 245.0961 -1.63
248.1199 C18H16O+ 1 248.1196 1.29
249.1272 C18H17O+ 1 249.1274 -0.71
258.1052 C19H14O+ 1 258.1039 4.89
259.113 C19H15O+ 1 259.1117 4.72
293.1865 C21H25O+ 1 293.19 -11.9
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
53.0386 17073.7 92
55.0179 4100.6 22
55.0542 18438.6 99
59.0491 5238.7 28
65.0386 15678 84
67.0542 27913.3 150
69.0335 5269.1 28
69.07 2279.3 12
79.0542 42288.3 228
81.0336 2896.7 15
81.0699 12482.6 67
91.0543 185258.8 999
93.07 26112.1 140
95.0492 35101.6 189
95.0857 11372.7 61
103.0543 15625.9 84
104.0619 2060.5 11
105.0699 82965.3 447
107.0492 16138.6 87
107.0856 19840.7 106
109.0649 13365.5 72
111.0805 2390.7 12
115.0543 96019.4 517
116.062 14114.8 76
117.0699 39133.1 211
119.0856 19786.5 106
121.0649 53492.8 288
123.0811 2685.1 14
128.062 33246.4 179
129.0699 24514.5 132
130.0778 6615.3 35
131.0492 11302.8 60
131.0856 9694.5 52
132.0571 7335.8 39
133.065 5089.8 27
133.1011 8865.8 47
135.0805 22175.6 119
141.0699 26477.7 142
142.0777 25549.9 137
143.0856 7453.3 40
144.057 7042.4 37
145.0649 26783.3 144
145.101 4817.3 25
146.0726 20430.5 110
147.0806 2649.5 14
152.0621 6667.2 35
153.0701 9865.9 53
154.0777 5179.7 27
155.0857 10680.2 57
156.0935 3119.1 16
157.0648 11361.5 61
157.1012 3837.9 20
158.0729 14128.4 76
159.0806 11283.8 60
160.0881 2420 13
161.096 6643.6 35
165.0701 25216.7 135
166.0778 8112.1 43
167.0855 8345.3 45
169.065 5704.1 30
169.101 2511.2 13
171.0804 6128.4 33
172.0882 6324.4 34
178.0777 18089.7 97
179.0857 25182.7 135
180.0927 2576.5 13
181.0649 12099.2 65
181.101 4428 23
182.0728 6007 32
183.0805 9349.7 50
185.0961 4782.2 25
189.07 6480.8 34
190.0778 7157.1 38
191.0854 10367 55
192.0933 7067.8 38
193.1014 14474.7 78
194.0728 7511.8 40
195.0805 19293.5 104
196.0885 5504.2 29
197.0961 2621 14
202.0784 8940.7 48
203.0857 12934.2 69
204.0935 4802.6 25
205.1012 6836.5 36
206.1097 2712 14
207.0806 16351.2 88
208.0882 12541.5 67
209.0961 11371.5 61
210.1042 2586.8 13
215.0857 9616.4 51
216.0935 5902.2 31
217.1012 7858.4 42
219.0807 9965.2 53
219.1174 3128.5 16
220.0884 2944.2 15
221.0962 21406.1 115
222.1039 6238 33
223.1119 2938.9 15
230.1096 3192 17
231.0806 3098.4 16
231.1167 2598.3 14
232.0882 3842.1 20
233.0957 9125.3 49
234.1038 6799.4 36
235.1121 7667.7 41
245.0957 1991.3 10
248.1199 3404.3 18
249.1272 5064.6 27
258.1052 3026.3 16
259.113 2448.8 13
293.1865 1939.5 10
//
