ACCESSION: MSBNK-Eawag-EQ307405
RECORD_TITLE: Permethrin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3074
CH$NAME: Permethrin
CH$NAME: [3-(phenyloxy)phenyl]methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate
CH$NAME: (3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H20Cl2O3
CH$EXACT_MASS: 390.07895
CH$SMILES: Cl/C(Cl)=C/C3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C
CH$IUPAC: InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3
CH$LINK: CAS
52645-53-1
CH$LINK: PUBCHEM
CID:40326
CH$LINK: INCHIKEY
RLLPVAHGXHCWKJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
36845
CH$LINK: COMPTOX
DTXSID8022292
AC$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 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 183.0804
MS$FOCUSED_ION: PRECURSOR_M/Z 391.0862
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-1900000000-261c3708f1e50c4a8418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.93
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.25
71.0855 C5H11+ 1 71.0855 -0.52
77.0153 C3H6Cl+ 1 77.0153 0.72
93.0334 C6H5O+ 1 93.0335 -0.77
95.0491 C6H7O+ 1 95.0491 -0.22
98.0362 C5H6O2+ 1 98.0362 -0.01
111.044 C6H7O2+ 1 111.0441 -0.14
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.76
121.0284 C7H5O2+ 1 121.0284 -0.21
121.0396 C6H5N2O+ 1 121.0396 -0.57
128.062 C10H8+ 1 128.0621 -0.09
129.0701 C10H9+ 1 129.0699 1.34
139.0544 C11H7+ 1 139.0542 0.96
140.0621 C11H8+ 1 140.0621 0.63
141.0698 C11H9+ 1 141.0699 -0.33
142.0781 C11H10+ 1 142.0777 2.87
145.0647 C10H9O+ 1 145.0648 -0.49
149.0234 C8H5O3+ 1 149.0233 0.53
152.062 C12H8+ 1 152.0621 -0.34
153.0699 C12H9+ 1 153.0699 0.35
154.0777 C12H10+ 1 154.0777 -0.01
155.0854 C12H11+ 1 155.0855 -1.08
162.0231 C10H7Cl+ 1 162.0231 0.13
165.07 C13H9+ 1 165.0699 0.44
166.0778 C13H10+ 1 166.0777 0.83
167.034 C8H7O4+ 2 167.0339 0.57
167.0855 C13H11+ 1 167.0855 -0.34
168.0569 C12H8O+ 1 168.057 -0.28
175.0311 C11H8Cl+ 1 175.0309 1.12
178.0778 C14H10+ 1 178.0777 0.27
179.0856 C14H11+ 1 179.0855 0.58
180.0931 C14H12+ 1 180.0934 -1.34
181.0496 C9H9O4+ 2 181.0495 0.52
181.0648 C13H9O+ 1 181.0648 -0.06
181.101 C14H13+ 1 181.1012 -0.81
182.0725 C13H10O+ 1 182.0726 -0.69
183.0806 C13H11O+ 1 183.0804 0.7
191.0857 C15H11+ 1 191.0855 1.17
203.0854 C16H11+ 1 203.0855 -0.48
205.0648 C15H9O+ 1 205.0648 -0.2
207.0803 C15H11O+ 1 207.0804 -0.49
218.0727 C16H10O+ 1 218.0726 0.29
231.0812 C17H11O+ 1 231.0804 3.24
233.0958 C17H13O+ 1 233.0961 -1.08
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
57.0699 318996.8 46
65.0386 336731.1 49
67.0542 21340.2 3
71.0855 252198.5 37
77.0153 19178.8 2
93.0334 173268.9 25
95.0491 33331.8 4
98.0362 9473.9 1
111.044 169048.6 24
115.0543 48593.2 7
116.0621 9792.7 1
121.0284 1185586.3 174
121.0396 257715.9 37
128.062 44183.7 6
129.0701 32997.1 4
139.0544 46480.7 6
140.0621 43176.2 6
141.0698 20733.4 3
142.0781 7543.7 1
145.0647 12358.3 1
149.0234 6781364.8 999
152.062 31423.4 4
153.0699 62314.3 9
154.0777 37609.2 5
155.0854 40483 5
162.0231 33300 4
165.07 217706.2 32
166.0778 53810.6 7
167.034 64688 9
167.0855 149990.3 22
168.0569 151834 22
175.0311 26389.2 3
178.0778 22162.6 3
179.0856 36847.1 5
180.0931 38453 5
181.0496 8567.3 1
181.0648 29086.2 4
181.101 36609.4 5
182.0725 23991 3
183.0806 45309.3 6
191.0857 10548.5 1
203.0854 8027 1
205.0648 8500.1 1
207.0803 6869.2 1
218.0727 24089.3 3
231.0812 7194.7 1
233.0958 16377.1 2
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