ACCESSION: MSBNK-Eawag-EQ316902
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.5 min
AC$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$SPLASH: splash10-004i-0119000000-d2e8c6931e27823c27f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.9601 C5H3Cl2+ 1 132.9606 -3.77
144.9606 C6H3Cl2+ 1 144.9606 -0.36
159.9717 C6H4Cl2N+ 2 159.9715 0.74
160.9795 C6H5Cl2N+ 2 160.9794 0.77
172.9669 C6H3Cl2N2+ 2 172.9668 0.81
185.987 C11H3ClO+ 2 185.9867 1.86
224.9984 C10H7Cl2N2+ 2 224.9981 1.56
226.0061 C10H8Cl2N2+ 3 226.0059 0.69
227.0139 C10H9Cl2N2+ 2 227.0137 0.92
252.9933 C11H7Cl2N2O+ 2 252.993 1.17
254.0015 C11H8Cl2N2O+ 2 254.0008 2.52
271.0039 C11H9Cl2N2O2+ 2 271.0036 1.44
280.9886 C12H7Cl2N2O2+ 2 280.9879 2.49
298.9989 C12H9Cl2N2O3+ 2 298.9985 1.39
327.0301 C14H13Cl2N2O3+ 1 327.0298 1.03
359.0561 C15H17Cl2N2O4+ 1 359.056 0.17
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
132.9601 1027195.7 3
144.9606 955525.8 2
159.9717 22834407.3 71
160.9795 1892146.9 5
172.9669 5968799.9 18
185.987 5870558.8 18
224.9984 698304.9 2
226.0061 1281452.5 4
227.0139 2362980.6 7
252.9933 6269311.8 19
254.0015 323001.2 1
271.0039 8110732.9 25
280.9886 787687.8 2
298.9989 34466600.1 107
327.0301 318879216.3 999
359.0561 1433041.7 4
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