ACCESSION: MSBNK-Eawag-EQ307402
RECORD_TITLE: Permethrin; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0002-1900000000-ce2901f0a3049806d95f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.93
65.0383 C5H5+ 1 65.0386 -4.71
71.0855 C5H11+ 1 71.0855 -0.38
77.0152 C3H6Cl+ 1 77.0153 -0.06
113.1324 C8H17+ 1 113.1325 -0.5
149.0234 C8H5O3+ 1 149.0233 0.74
155.0855 C12H11+ 1 155.0855 -0.5
165.0701 C13H9+ 1 165.0699 1.17
167.0339 C8H7O4+ 2 167.0339 0.21
168.0568 C12H8O+ 1 168.057 -1.23
180.0933 C14H12+ 1 180.0934 -0.34
181.1011 C14H13+ 1 181.1012 -0.53
182.1091 C14H14+ 1 182.109 0.32
183.0805 C13H11O+ 1 183.0804 0.59
226.099 C15H14O2+ 1 226.0988 0.66
233.0961 C17H13O+ 1 233.0961 -0.09
237.0899 C16H13O2+ 1 237.091 -4.5
255.0573 C16H12ClO+ 1 255.0571 0.59
261.0911 C18H13O2+ 1 261.091 0.4
268.0651 C17H13ClO+ 1 268.0649 0.51
273.1271 C20H17O+ 1 273.1274 -0.99
275.1431 C20H19O+ 1 275.143 0.03
279.1015 C18H15O3+ 1 279.1016 -0.15
301.1226 C21H17O2+ 1 301.1223 0.98
309.1042 C20H18ClO+ 1 309.1041 0.26
319.1332 C21H19O3+ 1 319.1329 0.87
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
57.0699 493890.3 43
65.0383 32511.3 2
71.0855 1354909.6 119
77.0152 31662 2
113.1324 22480 1
149.0234 11303566.5 999
155.0855 18700.7 1
165.0701 21268.2 1
167.0339 887981.3 78
168.0568 42554.3 3
180.0933 139835 12
181.1011 29906.9 2
182.1091 104472.3 9
183.0805 476309 42
226.099 28374.6 2
233.0961 25521.8 2
237.0899 13991.9 1
255.0573 106181.7 9
261.0911 258630.3 22
268.0651 46078.1 4
273.1271 80348.1 7
275.1431 127096.9 11
279.1015 46651.4 4
301.1226 18029.8 1
309.1042 12468.6 1
319.1332 55522.7 4
//
