ACCESSION: MSBNK-Eawag-EQ307403
RECORD_TITLE: Permethrin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0002-1900000000-b5846ca870454df7f44f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 0.93
65.0385 C5H5+ 1 65.0386 -1.48
67.0543 C5H7+ 1 67.0542 0.65
71.0855 C5H11+ 1 71.0855 -0.38
77.0153 C3H6Cl+ 1 77.0153 0.59
95.0491 C6H7O+ 1 95.0491 -0.22
111.0442 C6H7O2+ 1 111.0441 1.03
115.0541 C9H7+ 1 115.0542 -0.93
121.0284 C7H5O2+ 1 121.0284 -0.13
121.0396 C6H5N2O+ 1 121.0396 -0.24
149.0234 C8H5O3+ 1 149.0233 0.74
153.0698 C12H9+ 1 153.0699 -0.57
154.0778 C12H10+ 1 154.0777 0.44
155.0854 C12H11+ 1 155.0855 -0.69
162.0232 C10H7Cl+ 1 162.0231 0.93
165.07 C13H9+ 1 165.0699 0.75
166.0776 C13H10+ 1 166.0777 -0.43
167.034 C8H7O4+ 2 167.0339 0.69
167.0855 C13H11+ 1 167.0855 -0.1
168.057 C12H8O+ 1 168.057 -0.1
175.0309 C11H8Cl+ 1 175.0309 0.26
179.0857 C14H11+ 1 179.0855 1.25
180.0933 C14H12+ 1 180.0934 -0.01
181.101 C14H13+ 1 181.1012 -0.87
182.0728 C13H10O+ 1 182.0726 1.23
182.109 C14H14+ 1 182.109 0.1
183.0806 C13H11O+ 1 183.0804 0.76
207.0806 C15H11O+ 1 207.0804 0.62
219.0807 C16H11O+ 1 219.0804 1.32
220.0882 C16H12O+ 1 220.0883 -0.12
221.096 C16H13O+ 1 221.0961 -0.19
233.0958 C17H13O+ 1 233.0961 -1.08
255.0573 C16H12ClO+ 1 255.0571 0.87
261.0908 C18H13O2+ 1 261.091 -0.75
275.1429 C20H19O+ 1 275.143 -0.59
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
57.0699 396756.3 43
65.0385 46621.8 5
67.0543 16696 1
71.0855 718013.5 79
77.0153 44122 4
95.0491 18378.5 2
111.0442 9143.9 1
115.0541 10238.7 1
121.0284 117024 12
121.0396 10087.4 1
149.0234 9015282.4 999
153.0698 46148.1 5
154.0778 18636.8 2
155.0854 56253.4 6
162.0232 26730.5 2
165.07 65573.1 7
166.0776 9578.1 1
167.034 124380.8 13
167.0855 115170.1 12
168.057 152660.2 16
175.0309 31330.1 3
179.0857 19084.3 2
180.0933 158485.3 17
181.101 52646.4 5
182.0728 9837.5 1
182.109 41390.4 4
183.0806 243873.9 27
207.0806 12740.6 1
219.0807 9099.3 1
220.0882 18376.7 2
221.096 9277.1 1
233.0958 41721.1 4
255.0573 62571 6
261.0908 53095 5
275.1429 18618.9 2
//
