ACCESSION: MSBNK-Eawag-EQ316904
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0abi-0910000000-c0d16c81d5452765037e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9634 CClO+ 1 62.9632 3.36
66.034 C4H4N+ 1 66.0338 1.88
69.0336 C4H5O+ 1 69.0335 1.14
72.9839 C3H2Cl+ 1 72.984 -0.74
82.945 CHCl2+ 1 82.945 0.58
84.984 C4H2Cl+ 1 84.984 0.77
86.9633 C3ClO+ 2 86.9632 0.82
94.0289 C2H7ClN2+ 2 94.0292 -3.37
98.0362 C5H6O2+ 1 98.0362 -0.21
98.9997 C5H4Cl+ 1 98.9996 1.07
108.984 C6H2Cl+ 1 108.984 0.33
112.0395 C5H6NO2+ 2 112.0393 2.1
112.9791 C5H2ClO+ 2 112.9789 1.87
120.9608 C4H3Cl2+ 1 120.9606 1.22
123.995 C6H3ClN+ 2 123.9949 0.78
125.0027 C6H4ClN+ 2 125.0027 0.25
126.9946 C6H4ClO+ 2 126.9945 0.8
128.0025 C6H5ClO+ 2 128.0023 1.06
132.9608 C5H3Cl2+ 1 132.9606 0.96
136.0075 C8H5Cl+ 1 136.0074 0.23
142.0056 C6H5ClNO+ 3 142.0054 1.49
144.9606 C6H3Cl2+ 1 144.9606 0.13
151.0184 C8H6ClN+ 2 151.0183 0.47
155.0008 C6H4ClN2O+ 2 155.0007 0.54
155.0605 C10H7N2+ 1 155.0604 0.81
156.0683 C10H8N2+ 1 156.0682 0.39
158.9765 C7H5Cl2+ 1 158.9763 1.56
159.9717 C6H4Cl2N+ 2 159.9715 0.81
160.9557 C6H3Cl2O+ 1 160.9555 0.77
160.9794 C6H5Cl2N+ 2 160.9794 0.21
162.0106 C9H5ClN+ 2 162.0105 0.78
162.0231 C10H7Cl+ 1 162.0231 0.37
162.9713 C6H5Cl2O+ 1 162.9712 0.7
163.0183 C9H6ClN+ 2 163.0183 0.07
164.0263 C9H7ClN+ 2 164.0262 0.59
165.0341 C9H8ClN+ 2 165.034 0.86
171.9716 C7H4Cl2N+ 2 171.9715 0.4
172.9669 C6H3Cl2N2+ 2 172.9668 0.87
173.964 C7H4Cl2O+ 1 173.9634 3.79
173.9873 C7H6Cl2N+ 2 173.9872 0.57
177.9822 C6H6Cl2NO+ 2 177.9821 0.87
179.0373 C9H8ClN2+ 2 179.0371 1.61
183.9718 C8H4Cl2N+ 2 183.9715 1.57
184.9671 C7H3Cl2N2+ 2 184.9668 1.51
184.98 C8H5Cl2N+ 1 184.9794 3.32
185.9874 C11H3ClO+ 2 185.9867 3.85
186.9825 C7H5Cl2N2+ 2 186.9824 0.48
189.0216 C10H6ClN2+ 2 189.0214 0.83
190.0294 C10H7ClN2+ 2 190.0292 0.8
191.0372 C10H8ClN2+ 2 191.0371 0.98
192.045 C10H9ClN2+ 2 192.0449 0.79
196.9922 C10H7Cl2+ 1 196.9919 1.36
197.9875 C9H6Cl2N+ 2 197.9872 1.56
198.9827 C8H5Cl2N2+ 2 198.9824 1.16
199.9908 C8H6Cl2N2+ 2 199.9903 2.53
200.9982 C8H7Cl2N2+ 2 200.9981 0.45
209.9749 C9H4Cl2N2+ 2 209.9746 1.5
209.988 C10H6Cl2N+ 1 209.9872 4
218.0245 C11H7ClN2O+ 2 218.0241 1.5
219.0326 C11H8ClN2O+ 2 219.032 2.75
223.9907 C10H6Cl2N2+ 2 223.9903 2.12
224.9983 C10H7Cl2N2+ 2 224.9981 1.02
225.9823 C10H6Cl2NO+ 2 225.9821 0.82
226.0063 C10H8Cl2N2+ 2 226.0059 1.7
227.014 C10H9Cl2N2+ 2 227.0137 1.01
243.0093 C10H9Cl2N2O+ 2 243.0086 2.7
252.9932 C11H7Cl2N2O+ 2 252.993 0.81
271.0038 C11H9Cl2N2O2+ 2 271.0036 1.07
298.9988 C12H9Cl2N2O3+ 2 298.9985 1.06
327.0302 C14H13Cl2N2O3+ 1 327.0298 1.33
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
62.9634 135684.4 1
66.034 220051.4 2
69.0336 304966.8 2
72.9839 351965 3
82.945 111069.7 1
84.984 2519841.2 23
86.9633 915563.2 8
94.0289 519040.2 4
98.0362 355454.6 3
98.9997 2136933 19
108.984 2434417.7 22
112.0395 111176.4 1
112.9791 440227.7 4
120.9608 1076012 9
123.995 2805195.2 25
125.0027 1940083.4 17
126.9946 2240443.6 20
128.0025 3217751.3 29
132.9608 50615936.3 467
136.0075 390498.8 3
142.0056 1110966.6 10
144.9606 3566514.1 32
151.0184 1092625 10
155.0008 446209.5 4
155.0605 917105.3 8
156.0683 379464.2 3
158.9765 459926.3 4
159.9717 108219495 999
160.9557 555744.3 5
160.9794 5954362.5 54
162.0106 179777.5 1
162.0231 409115.3 3
162.9713 2895045.1 26
163.0183 1169861.1 10
164.0263 1996565.7 18
165.0341 3002024.2 27
171.9716 580328.5 5
172.9669 68029718 627
173.964 361003.7 3
173.9873 2722487.1 25
177.9822 867473.7 8
179.0373 354189.8 3
183.9718 1296219.1 11
184.9671 2022947.6 18
184.98 208009 1
185.9874 63917431.4 590
186.9825 692111.8 6
189.0216 4211721.7 38
190.0294 9520823.5 87
191.0372 741399.3 6
192.045 1564250.2 14
196.9922 176036.3 1
197.9875 1041582.7 9
198.9827 152835.7 1
199.9908 153398 1
200.9982 902117.6 8
209.9749 122401.2 1
209.988 114691.1 1
218.0245 1458481.6 13
219.0326 325325.9 3
223.9907 155971.3 1
224.9983 2584357.8 23
225.9823 320459.6 2
226.0063 922183.3 8
227.014 3195072.8 29
243.0093 888295.8 8
252.9932 7766063 71
271.0038 22305555.5 205
298.9988 8661217.3 79
327.0302 1250555 11
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