ACCESSION: MSBNK-Eawag-EQ316906
RECORD_TITLE: Mefenpyr-diethyl; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-001i-0900000000-c6c39e8f06c4ff7c35dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9634 CClO+ 1 62.9632 2.4
63.023 C5H3+ 1 63.0229 1.17
66.034 C4H4N+ 1 66.0338 2.49
69.0336 C4H5O+ 1 69.0335 2.3
72.984 C3H2Cl+ 1 72.984 0.9
74.0152 C6H2+ 1 74.0151 0.93
75.023 C6H3+ 1 75.0229 1.25
82.9451 CHCl2+ 1 82.945 1.18
84.9841 C4H2Cl+ 1 84.984 1.36
86.9633 C3ClO+ 2 86.9632 1.05
90.0339 C6H4N+ 1 90.0338 0.83
94.0289 C2H7ClN2+ 2 94.0292 -3.27
96.984 C5H2Cl+ 1 96.984 0.47
98.9997 C5H4Cl+ 1 98.9996 1.37
106.9451 C3HCl2+ 1 106.945 1.48
108.9841 C6H2Cl+ 1 108.984 1.34
112.979 C5H2ClO+ 2 112.9789 1.43
113.9868 C5H3ClO+ 2 113.9867 0.49
120.9607 C4H3Cl2+ 1 120.9606 0.81
122.9998 C7H4Cl+ 1 122.9996 1.75
123.995 C6H3ClN+ 1 123.9949 1.43
125.0028 C6H4ClN+ 1 125.0027 1.21
126.0107 C6H5ClN+ 1 126.0105 1.64
126.9947 C6H4ClO+ 2 126.9945 1.35
127.0418 C9H5N+ 1 127.0417 0.94
128.0025 C6H5ClO+ 2 128.0023 1.22
128.0496 C9H6N+ 1 128.0495 0.82
129.045 C8H5N2+ 1 129.0447 2.06
130.0653 C9H8N+ 1 130.0651 1.72
132.9608 C5H3Cl2+ 1 132.9606 1.26
136.0076 C8H5Cl+ 1 136.0074 1.55
138.0106 C7H5ClN+ 2 138.0105 1.06
139.006 C6H4ClN2+ 2 139.0058 1.49
139.0183 C7H6ClN+ 2 139.0183 -0.49
142.0057 C3H8Cl2N2+ 2 142.0059 -1.16
144.9608 C6H3Cl2+ 1 144.9606 1.09
147.995 C8H3ClN+ 2 147.9949 1.06
149.0031 C8H4ClN+ 1 149.0027 2.9
151.0185 C8H6ClN+ 2 151.0183 1.2
152.0136 C7H5ClN2+ 2 152.0136 -0.05
155.0009 C6H4ClN2O+ 2 155.0007 1.5
155.0605 C10H7N2+ 1 155.0604 0.55
156.0684 C10H8N2+ 1 156.0682 1.22
156.9608 C7H3Cl2+ 1 156.9606 1.07
158.9764 C7H5Cl2+ 1 158.9763 0.93
159.9717 C6H4Cl2N+ 2 159.9715 1.06
160.9795 C6H5Cl2N+ 2 160.9794 1.02
162.0109 C9H5ClN+ 1 162.0105 2.45
162.0231 C10H7Cl+ 1 162.0231 0.25
162.9713 C6H5Cl2O+ 1 162.9712 0.88
163.0184 C9H6ClN+ 2 163.0183 0.5
164.0263 C9H7ClN+ 2 164.0262 0.83
165.0219 C8H6ClN2+ 1 165.0214 3.2
165.034 C9H8ClN+ 2 165.034 0.19
166.0294 C8H7ClN2+ 2 166.0292 1.16
171.0553 C10H7N2O+ 1 171.0553 0.24
171.9719 C7H4Cl2N+ 1 171.9715 2.44
172.967 C6H3Cl2N2+ 2 172.9668 1.1
173.9641 C7H4Cl2O+ 1 173.9634 4.13
173.9878 C7H6Cl2N+ 1 173.9872 3.5
175.0057 C9H4ClN2+ 2 175.0058 -0.13
177.9821 C6H6Cl2NO+ 2 177.9821 0.31
180.0213 C6H10Cl2N2+ 3 180.0216 -1.31
183.9718 C8H4Cl2N+ 2 183.9715 1.35
184.9666 C7H3Cl2N2+ 2 184.9668 -0.7
184.9796 C8H5Cl2N+ 2 184.9794 1.1
185.9875 C11H3ClO+ 2 185.9867 4.17
189.0216 C10H6ClN2+ 2 189.0214 1.2
190.0295 C10H7ClN2+ 2 190.0292 1.33
191.0373 C10H8ClN2+ 2 191.0371 1.51
192.0453 C10H9ClN2+ 2 192.0449 2.1
195.0084 C9H6ClNO2+ 3 195.0082 1.19
197.9875 C9H6Cl2N+ 2 197.9872 1.66
209.9753 C9H4Cl2N2+ 1 209.9746 3.12
217.0167 C11H6ClN2O+ 2 217.0163 1.67
218.0244 C11H7ClN2O+ 2 218.0241 1.09
223.9906 C10H6Cl2N2+ 2 223.9903 1.59
224.9984 C10H7Cl2N2+ 2 224.9981 1.64
271.0038 C11H9Cl2N2O2+ 2 271.0036 0.89
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
62.9634 147616.8 1
63.023 523408.9 4
66.034 340770.2 2
69.0336 394554.4 3
72.984 3760817.4 32
74.0152 4407144.9 38
75.023 423202.9 3
82.9451 3869121.4 33
84.9841 2470010.1 21
86.9633 9897838.3 85
90.0339 494690.8 4
94.0289 122474.7 1
96.984 811071.4 7
98.9997 5417980.3 46
106.9451 1182847.5 10
108.9841 30273874.6 262
112.979 379827.1 3
113.9868 137345.7 1
120.9607 1168354.2 10
122.9998 296631.2 2
123.995 4219499.3 36
125.0028 9006687.2 78
126.0107 367719.4 3
126.9947 2175641.7 18
127.0418 881657 7
128.0025 1952607.6 16
128.0496 1280998.1 11
129.045 151347.2 1
130.0653 570723.1 4
132.9608 115184382.2 999
136.0076 614367.4 5
138.0106 256453.4 2
139.006 395062.7 3
139.0183 124381.5 1
142.0057 641879.8 5
144.9608 9941330.4 86
147.995 894169.8 7
149.0031 480257.1 4
151.0185 3011667.2 26
152.0136 339011 2
155.0009 314708.6 2
155.0605 3921019.5 34
156.0684 384885.6 3
156.9608 1302417.6 11
158.9764 1429741.6 12
159.9717 15369585.8 133
160.9795 3869648.9 33
162.0109 588606.5 5
162.0231 166398.4 1
162.9713 4772365.4 41
163.0184 4071812.6 35
164.0263 5146471.1 44
165.0219 116689.1 1
165.034 894199.3 7
166.0294 312416.8 2
171.0553 176833.8 1
171.9719 555045.2 4
172.967 47657044.2 413
173.9641 125763.4 1
173.9878 740132.5 6
175.0057 146261.9 1
177.9821 632443.2 5
180.0213 118212.8 1
183.9718 1706703.9 14
184.9666 129089.5 1
184.9796 347584.7 3
185.9875 29649424.8 257
189.0216 13745217.3 119
190.0295 3983374 34
191.0373 418128.8 3
192.0453 175519.9 1
195.0084 138205.6 1
197.9875 683923.5 5
209.9753 363367.8 3
217.0167 265758 2
218.0244 402022.6 3
223.9906 152918.6 1
224.9984 381194.7 3
271.0038 435820.5 3
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