ACCESSION: MSBNK-Eawag-EQ316905
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-05ar-0900000000-c26d09443c37950497d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9635 CClO+ 1 62.9632 3.67
63.023 C5H3+ 1 63.0229 0.37
66.034 C4H4N+ 1 66.0338 2.49
69.0336 C4H5O+ 1 69.0335 2.01
72.9839 C3H2Cl+ 1 72.984 -0.88
74.0151 C6H2+ 1 74.0151 0.39
82.9449 CHCl2+ 1 82.945 -1.23
84.984 C4H2Cl+ 1 84.984 1.01
86.9633 C3ClO+ 2 86.9632 1.05
90.034 C6H4N+ 1 90.0338 1.72
94.0289 C2H7ClN2+ 2 94.0292 -4.01
96.984 C5H2Cl+ 1 96.984 0.89
98.0365 C5H6O2+ 2 98.0362 2.54
98.9998 C5H4Cl+ 1 98.9996 1.47
106.9451 C3HCl2+ 1 106.945 0.73
108.9841 C6H2Cl+ 1 108.984 1.15
112.979 C5H2ClO+ 2 112.9789 1.34
113.9869 C5H3ClO+ 2 113.9867 1.37
120.9608 C4H3Cl2+ 1 120.9606 1.72
122.9997 C7H4Cl+ 1 122.9996 0.7
123.995 C6H3ClN+ 1 123.9949 1.18
125.0028 C6H4ClN+ 2 125.0027 1.05
126.0107 C6H5ClN+ 1 126.0105 1.64
126.9947 C6H4ClO+ 2 126.9945 1.11
127.0418 C9H5N+ 1 127.0417 0.86
128.0025 C6H5ClO+ 2 128.0023 1.06
128.0496 C9H6N+ 1 128.0495 0.74
130.0655 C9H8N+ 1 130.0651 2.57
132.9608 C5H3Cl2+ 1 132.9606 1.19
136.0076 C8H5Cl+ 1 136.0074 1.11
138.0104 C7H5ClN+ 2 138.0105 -0.53
139.0057 C6H4ClN2+ 2 139.0058 -0.23
142.0057 C3H8Cl2N2+ 2 142.0059 -1.66
144.9608 C6H3Cl2+ 1 144.9606 0.95
145.0053 C3H9Cl2NO+ 2 145.0056 -1.66
147.9952 C8H3ClN+ 1 147.9949 2.68
149.0028 C8H4ClN+ 2 149.0027 0.95
151.0185 C8H6ClN+ 2 151.0183 1.2
152.0137 C7H5ClN2+ 2 152.0136 1.14
155.0007 C6H4ClN2O+ 2 155.0007 0.15
155.0605 C10H7N2+ 1 155.0604 0.94
156.0683 C10H8N2+ 1 156.0682 0.51
156.9607 C7H3Cl2+ 1 156.9606 0.75
158.9764 C7H5Cl2+ 1 158.9763 0.87
159.9717 C6H4Cl2N+ 2 159.9715 1.06
160.9795 C6H5Cl2N+ 2 160.9794 0.71
162.0106 C9H5ClN+ 2 162.0105 0.6
162.0232 C10H7Cl+ 1 162.0231 0.81
162.9713 C6H5Cl2O+ 1 162.9712 0.7
163.0185 C9H6ClN+ 2 163.0183 0.87
164.0263 C9H7ClN+ 2 164.0262 0.89
165.0219 C8H6ClN2+ 1 165.0214 2.77
165.0341 C9H8ClN+ 2 165.034 0.56
166.0295 C8H7ClN2+ 2 166.0292 1.88
171.0552 C10H7N2O+ 1 171.0553 -0.58
171.9717 C7H4Cl2N+ 2 171.9715 1.04
172.967 C6H3Cl2N2+ 2 172.9668 1.04
173.9873 C7H6Cl2N+ 2 173.9872 0.97
177.9823 C6H6Cl2NO+ 2 177.9821 0.92
179.0372 C9H8ClN2+ 2 179.0371 0.99
180.0218 C6H10Cl2N2+ 2 180.0216 1.58
183.9718 C8H4Cl2N+ 2 183.9715 1.68
184.9669 C7H3Cl2N2+ 2 184.9668 0.92
184.9798 C8H5Cl2N+ 1 184.9794 2.45
185.9875 C11H3ClO+ 2 185.9867 4.12
186.983 C7H5Cl2N2+ 1 186.9824 3.21
189.0216 C10H6ClN2+ 2 189.0214 1.05
190.0295 C10H7ClN2+ 2 190.0292 1.22
191.0371 C10H8ClN2+ 2 191.0371 0.46
192.0451 C10H9ClN2+ 2 192.0449 1.11
195.0083 C9H6ClNO2+ 3 195.0082 0.53
197.9873 C9H6Cl2N+ 2 197.9872 0.75
199.9904 C8H6Cl2N2+ 2 199.9903 0.63
200.9981 C8H7Cl2N2+ 3 200.9981 0.05
209.975 C9H4Cl2N2+ 2 209.9746 1.79
210.9823 C9H5Cl2N2+ 2 210.9824 -0.71
217.0169 C11H6ClN2O+ 2 217.0163 2.55
218.0243 C11H7ClN2O+ 2 218.0241 0.77
223.9907 C10H6Cl2N2+ 2 223.9903 2.21
224.9984 C10H7Cl2N2+ 2 224.9981 1.6
225.9823 C10H6Cl2NO+ 2 225.9821 0.77
227.0141 C10H9Cl2N2+ 2 227.0137 1.59
252.9932 C11H7Cl2N2O+ 2 252.993 0.97
271.004 C11H9Cl2N2O2+ 2 271.0036 1.52
298.9989 C12H9Cl2N2O3+ 2 298.9985 1.46
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
62.9635 326450.1 3
63.023 147425.5 1
66.034 164066.5 1
69.0336 543426.5 5
72.9839 1150948.4 11
74.0151 1180150.2 11
82.9449 652444.3 6
84.984 2970833.4 29
86.9633 4629230.2 46
90.034 103664.9 1
94.0289 158074.8 1
96.984 110935.3 1
98.0365 121985.6 1
98.9998 5457689.9 54
106.9451 342004.6 3
108.9841 11356920.3 113
112.979 486064.9 4
113.9869 101154.1 1
120.9608 1213316.9 12
122.9997 177781.5 1
123.995 4365681.7 43
125.0028 5543313.2 55
126.0107 155546.6 1
126.9947 2226026.2 22
127.0418 320902.9 3
128.0025 2914190.1 29
128.0496 182058 1
130.0655 539994.7 5
132.9608 100204208.2 999
136.0076 598059.7 5
138.0104 168414.5 1
139.0057 121996 1
142.0057 949532.3 9
144.9608 7840176.1 78
145.0053 630619.3 6
147.9952 495509.4 4
149.0028 145493.6 1
151.0185 2409724.3 24
152.0137 505131.7 5
155.0007 172860.7 1
155.0605 2733518.1 27
156.0683 433835.7 4
156.9607 577194.7 5
158.9764 1078104 10
159.9717 49056221.1 489
160.9795 5783864.5 57
162.0106 535437.4 5
162.0232 348048.7 3
162.9713 4900146.9 48
163.0185 4089223.3 40
164.0263 3900052.7 38
165.0219 323784.1 3
165.0341 2638214.3 26
166.0295 396478.4 3
171.0552 120619.7 1
171.9717 914586.4 9
172.967 62338302.2 621
173.9873 1661579.8 16
177.9823 1019738.2 10
179.0372 367635.5 3
180.0218 105653.6 1
183.9718 2293031.5 22
184.9669 870084.1 8
184.9798 429406.2 4
185.9875 55448923.1 552
186.983 415040.7 4
189.0216 11627795.8 115
190.0295 10045573.7 100
191.0371 609938.9 6
192.0451 989399.4 9
195.0083 168477.1 1
197.9873 1191819.3 11
199.9904 126011.4 1
200.9981 387217.5 3
209.975 488649.4 4
210.9823 111607.9 1
217.0169 278311.5 2
218.0243 1079451.8 10
223.9907 297534.9 2
224.9984 1299620.4 12
225.9823 118709.2 1
227.0141 411583.8 4
252.9932 1438276.4 14
271.004 4763710.1 47
298.9989 294645.4 2
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