ACCESSION: MSBNK-Eawag-EQ316903
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3169
CH$NAME: Mefenpyr-diethyl
CH$NAME: 1-(2,4-Dichlorophenyl)-4,5-dihydro-5-methyl-1H-pyrazole-3,5-dicarboxylic acid diethyl ester
CH$NAME: 1-(2,4-dichlorophenyl)-5-methyl-2-pyrazoline-3,5-dicarboxylic acid diethyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H18Cl2N2O4
CH$EXACT_MASS: 372.06436
CH$SMILES: Clc1cc(Cl)c(cc1)N2/N=C(/C(=O)OCC)CC2(C(=O)OCC)C
CH$IUPAC: InChI=1S/C16H18Cl2N2O4/c1-4-23-14(21)12-9-16(3,15(22)24-5-2)20(19-12)13-7-6-10(17)8-11(13)18/h6-8H,4-5,9H2,1-3H3
CH$LINK: CAS
135590-91-9
CH$LINK: PUBCHEM
CID:10937610
CH$LINK: INCHIKEY
OPGCOAPTHCZZIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9112846
CH$LINK: COMPTOX
DTXSID6037564
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 373.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 373.0716
MS$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$SPLASH: splash10-0aba-0951000000-e5b6ab0d4dbcbe91c077
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.9839 C4H2Cl+ 1 84.984 -0.05
94.0288 C2H7ClN2+ 2 94.0292 -4.33
98.9997 C5H4Cl+ 1 98.9996 1.17
108.9839 C6H2Cl+ 1 108.984 -0.77
112.0394 C5H6NO2+ 2 112.0393 0.85
120.9607 C4H3Cl2+ 1 120.9606 0.81
123.9948 C6H3ClN+ 2 123.9949 -0.11
125.0028 C6H4ClN+ 2 125.0027 0.89
126.9946 C6H4ClO+ 2 126.9945 1.03
128.0025 C6H5ClO+ 2 128.0023 1.06
132.9607 C5H3Cl2+ 1 132.9606 0.89
142.0056 C6H5ClNO+ 3 142.0054 1.49
144.9602 C6H3Cl2+ 1 144.9606 -3.26
145.0055 C3H9Cl2NO+ 2 145.0056 -0.56
151.0184 C8H6ClN+ 2 151.0183 0.41
155.0007 C6H4ClN2O+ 2 155.0007 -0.11
159.9717 C6H4Cl2N+ 2 159.9715 0.99
160.9553 C6H3Cl2O+ 1 160.9555 -1.66
160.9794 C6H5Cl2N+ 2 160.9794 0.15
162.0231 C10H7Cl+ 1 162.0231 0.25
162.9713 C6H5Cl2O+ 1 162.9712 0.45
163.0183 C9H6ClN+ 2 163.0183 0.13
164.0263 C9H7ClN+ 2 164.0262 0.71
165.034 C9H8ClN+ 2 165.034 0.07
171.9716 C7H4Cl2N+ 2 171.9715 0.17
172.967 C6H3Cl2N2+ 2 172.9668 1.16
173.9642 C7H4Cl2O+ 1 173.9634 4.65
173.9873 C7H6Cl2N+ 2 173.9872 0.91
177.9822 C6H6Cl2NO+ 2 177.9821 0.7
183.9723 C8H4Cl2N+ 1 183.9715 3.91
184.967 C7H3Cl2N2+ 2 184.9668 1.3
185.9874 C11H3ClO+ 2 185.9867 3.96
186.9826 C7H5Cl2N2+ 2 186.9824 1.02
189.0214 C10H6ClN2+ 2 189.0214 -0.01
190.0293 C10H7ClN2+ 2 190.0292 0.38
191.0374 C10H8ClN2+ 2 191.0371 2.03
192.0453 C10H9ClN2+ 2 192.0449 1.99
196.9923 C10H7Cl2+ 1 196.9919 2.02
197.9872 C9H6Cl2N+ 2 197.9872 0
200.9982 C8H7Cl2N2+ 2 200.9981 0.55
209.9874 C10H6Cl2N+ 2 209.9872 1
212.9621 C8H3Cl2N2O+ 2 212.9617 1.72
218.0245 C11H7ClN2O+ 2 218.0241 1.69
219.0327 C11H8ClN2O+ 1 219.032 3.26
224.9984 C10H7Cl2N2+ 2 224.9981 1.38
226.0063 C10H8Cl2N2+ 2 226.0059 1.75
227.014 C10H9Cl2N2+ 2 227.0137 1.19
230.9732 C8H5Cl2N2O2+ 1 230.9723 4.07
240.022 C11H10Cl2N2+ 2 240.0216 1.94
243.009 C10H9Cl2N2O+ 2 243.0086 1.54
252.9933 C11H7Cl2N2O+ 2 252.993 1.13
254.0016 C11H8Cl2N2O+ 1 254.0008 3.19
271.0039 C11H9Cl2N2O2+ 2 271.0036 1.22
280.9887 C12H7Cl2N2O2+ 2 280.9879 2.74
298.9988 C12H9Cl2N2O3+ 2 298.9985 1.22
327.0301 C14H13Cl2N2O3+ 1 327.0298 1.12
359.0567 C15H17Cl2N2O4+ 1 359.056 1.95
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
84.9839 927226.7 8
94.0288 667659.1 6
98.9997 171434.7 1
108.9839 518174.7 4
112.0394 169705.4 1
120.9607 525734.9 4
123.9948 595764.6 5
125.0028 327679.2 3
126.9946 1046434.2 9
128.0025 1115407.6 10
132.9607 8542185.1 79
142.0056 155469.9 1
144.9602 1080647.2 10
145.0055 342074.2 3
151.0184 325575.6 3
155.0007 132722 1
159.9717 107770390.1 999
160.9553 641194.7 5
160.9794 4165502.6 38
162.0231 373218.1 3
162.9713 911075.5 8
163.0183 149775.1 1
164.0263 639968.9 5
165.034 1314443.6 12
171.9716 119588.9 1
172.967 45756622.2 424
173.9642 178545.5 1
173.9873 1952104.3 18
177.9822 121941.2 1
183.9723 113260.1 1
184.967 1142507.3 10
185.9874 38722360.2 358
186.9826 147992.1 1
189.0214 300305.6 2
190.0293 1352800.4 12
191.0374 449730.6 4
192.0453 1336530.1 12
196.9923 146811.5 1
197.9872 364516.3 3
200.9982 406336.3 3
209.9874 315564.6 2
212.9621 130665.4 1
218.0245 522470.6 4
219.0327 335798 3
224.9984 2444688.6 22
226.0063 3108930.4 28
227.014 8330130.3 77
230.9732 130593.7 1
240.022 275706.3 2
243.009 2203942.5 20
252.9933 13250544.4 122
254.0016 541997.2 5
271.0039 30527466 282
280.9887 329743.2 3
298.9988 62801116.7 582
327.0301 49242601.7 456
359.0567 159996.5 1
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