ACCESSION: MSBNK-Eawag-EQ307401
RECORD_TITLE: Permethrin; LC-ESI-QFT; MS2; CE: 15; 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 15 (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$SPLASH: splash10-0002-1900000000-956860faa94e3dea2ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.23
71.0854 C5H11+ 1 71.0855 -1.08
77.0152 C3H6Cl+ 1 77.0153 -0.83
113.0595 C6H9O2+ 1 113.0597 -2.18
113.1324 C8H17+ 1 113.1325 -1.03
149.0233 C8H5O3+ 1 149.0233 -0.14
167.0338 C8H7O4+ 2 167.0339 -0.63
181.049 C9H9O4+ 1 181.0495 -2.74
183.0803 C13H11O+ 1 183.0804 -0.77
219.0803 C16H11O+ 1 219.0804 -0.46
226.0983 C15H14O2+ 1 226.0988 -2.22
255.057 C16H12ClO+ 1 255.0571 -0.62
261.0908 C18H13O2+ 1 261.091 -0.67
268.0646 C17H13ClO+ 1 268.0649 -1.36
273.1273 C20H17O+ 1 273.1274 -0.37
275.1429 C20H19O+ 1 275.143 -0.41
277.0858 C18H13O3+ 1 277.0859 -0.51
279.1015 C18H15O3+ 1 279.1016 -0.25
301.122 C21H17O2+ 1 301.1223 -0.98
309.1038 C20H18ClO+ 1 309.1041 -0.74
319.1327 C21H19O3+ 1 319.1329 -0.6
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
57.0699 402466.6 51
71.0854 1892330.6 240
77.0152 9845.2 1
113.0595 18815.1 2
113.1324 326545.7 41
149.0233 7874083.6 999
167.0338 3631994.4 460
181.049 8379.7 1
183.0803 423592.7 53
219.0803 15428.9 1
226.0983 11107.2 1
255.057 156991.1 19
261.0908 91040.2 11
268.0646 9137.1 1
273.1273 30748.3 3
275.1429 120162.2 15
277.0858 17742.5 2
279.1015 230338.4 29
301.122 24605.2 3
309.1038 22112.9 2
319.1327 348730.4 44
355.1093 436338.8601 55
//
