ACCESSION: MSBNK-Eawag-EQ307404
RECORD_TITLE: Permethrin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0002-0900000000-474995c2ccb155f0975c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.93
65.0385 C5H5+ 1 65.0386 -1.64
67.0542 C5H7+ 1 67.0542 -1.14
71.0855 C5H11+ 1 71.0855 -0.38
77.0152 C3H6Cl+ 1 77.0153 -0.19
93.0334 C6H5O+ 1 93.0335 -0.98
95.0491 C6H7O+ 1 95.0491 -0.64
111.0441 C6H7O2+ 1 111.0441 0.4
115.0542 C9H7+ 1 115.0542 -0.23
121.0284 C7H5O2+ 1 121.0284 -0.3
121.0396 C6H5N2O+ 1 121.0396 -0.49
128.062 C10H8+ 1 128.0621 -0.17
129.0698 C10H9+ 1 129.0699 -0.59
139.0543 C11H7+ 1 139.0542 0.31
140.0621 C11H8+ 1 140.0621 0.63
141.0697 C11H9+ 1 141.0699 -1.18
149.0234 C8H5O3+ 1 149.0233 0.74
152.0621 C12H8+ 1 152.0621 0.12
153.0699 C12H9+ 1 153.0699 0.09
154.0778 C12H10+ 1 154.0777 0.77
155.0855 C12H11+ 1 155.0855 -0.04
162.0228 C10H7Cl+ 1 162.0231 -1.85
165.0699 C13H9+ 1 165.0699 -0.04
166.0777 C13H10+ 1 166.0777 0.23
167.034 C8H7O4+ 2 167.0339 0.75
167.0855 C13H11+ 1 167.0855 -0.34
168.057 C12H8O+ 1 168.057 0.08
175.0308 C11H8Cl+ 1 175.0309 -0.42
179.0856 C14H11+ 1 179.0855 0.52
180.0934 C14H12+ 1 180.0934 0.43
181.049 C9H9O4+ 1 181.0495 -3.07
181.065 C13H9O+ 1 181.0648 1.15
181.101 C14H13+ 1 181.1012 -0.76
182.0729 C13H10O+ 1 182.0726 1.67
182.109 C14H14+ 1 182.109 -0.17
183.0806 C13H11O+ 1 183.0804 0.76
207.0806 C15H11O+ 1 207.0804 0.77
218.0727 C16H10O+ 1 218.0726 0.25
219.0807 C16H11O+ 1 219.0804 1.36
233.0958 C17H13O+ 1 233.0961 -1.25
237.0912 C16H13O2+ 1 237.091 0.99
255.0572 C16H12ClO+ 1 255.0571 0.16
261.0915 C18H13O2+ 1 261.091 1.7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.0699 395675.9 44
65.0385 87466.3 9
67.0542 9369.6 1
71.0855 562893.7 62
77.0152 35629.6 3
93.0334 37961.3 4
95.0491 22559.2 2
111.0441 43483.5 4
115.0542 34739 3
121.0284 380254.5 42
121.0396 61216.8 6
128.062 25664.9 2
129.0698 32572.3 3
139.0543 18804.2 2
140.0621 19794.6 2
141.0697 9082.4 1
149.0234 8929279.4 999
152.0621 10063.1 1
153.0699 68590.2 7
154.0778 32997 3
155.0855 58675.1 6
162.0228 32098.7 3
165.0699 151395.9 16
166.0777 23397.7 2
167.034 90130.3 10
167.0855 126033 14
168.057 183896.5 20
175.0308 33492 3
179.0856 22933.3 2
180.0934 108393.2 12
181.049 17387.3 1
181.065 21866.2 2
181.101 61880.4 6
182.0729 18265.8 2
182.109 24491.7 2
183.0806 144595.2 16
207.0806 17423.3 1
218.0727 16671.7 1
219.0807 9013.8 1
233.0958 42203.3 4
237.0912 10622.7 1
255.0572 25015.3 2
261.0915 18905.4 2
//
