ACCESSION: MSBNK-LCSB-LU058706
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 587
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9545
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9543
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carfentrazone-ethyl
CH$NAME: ethyl 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H14Cl2F3N3O3
CH$EXACT_MASS: 411.0364
CH$SMILES: CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O
CH$IUPAC: InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3
CH$LINK: CAS
128639-02-1
CH$LINK: CHEBI
3416
CH$LINK: KEGG
C11094
CH$LINK: PUBCHEM
CID:86222
CH$LINK: INCHIKEY
MLKCGVHIFJBRCD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
77773
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.363 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 412.0437
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2853270.15625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00mo-0910000000-fbc2b581319306fbc7b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 0.64
57.0447 C2H5N2+ 1 57.0447 -0.57
60.0244 C2H3FN+ 1 60.0244 0.24
60.9839 C2H2Cl+ 1 60.984 -0.8
62.9633 CClO+ 1 62.9632 1.63
66.9745 CHClF+ 1 66.9745 -0.86
72.9839 C3H2Cl+ 1 72.984 -1.38
74.0036 C2HFNO+ 1 74.0037 -0.42
76.0181 C5H2N+ 1 76.0182 -0.47
83.0292 C5H4F+ 3 83.0292 0.46
85.0397 C3H5N2O+ 3 85.0396 0.17
87.0354 C3H4FN2+ 2 87.0353 0.71
90.9745 C3HClF+ 2 90.9745 -0.34
92.0306 C3H4F2N+ 2 92.0306 -0.03
100.0182 C7H2N+ 2 100.0182 0.22
107.0292 C7H4F+ 3 107.0292 0.12
108.0243 C6H3FN+ 2 108.0244 -0.95
109.0322 C6H4FN+ 2 109.0322 -0.06
111.0242 C6H4FO+ 7 111.0241 0.81
114.0338 C8H4N+ 3 114.0338 -0.09
116.9902 C5H3ClF+ 4 116.9902 -0.1
117.9982 C5H4ClF+ 5 117.998 1.36
120.0245 C7H3FN+ 3 120.0244 0.8
120.0371 C8H5F+ 5 120.037 1.09
121.0322 C7H4FN+ 3 121.0322 0.01
122.0399 C7H5FN+ 3 122.0401 -0.89
122.9995 C7H4Cl+ 6 122.9996 -0.58
123.024 C7H4FO+ 7 123.0241 -0.75
128.9901 C6H3ClF+ 5 128.9902 -0.52
132.0244 C8H3FN+ 3 132.0244 0.1
133.0322 C8H4FN+ 3 133.0322 0.01
134.04 C8H5FN+ 3 134.0401 -0.08
135.0479 C8H6FN+ 3 135.0479 -0.06
135.9947 C7H3ClN+ 8 135.9949 -1.28
140.9902 C7H3ClF+ 5 140.9902 0.07
141.9855 C6H2ClFN+ 5 141.9854 0.32
141.9981 C7H4ClF+ 6 141.998 0.73
143.0058 C7H5ClF+ 8 143.0058 -0.53
144.9848 CH2ClF2N3O+ 9 144.9849 -0.42
147.0353 C8H4FN2+ 6 147.0353 0.17
147.9949 C8H3ClN+ 9 147.9949 0.57
148.0306 C7H3FN3+ 10 148.0306 0.1
148.043 C8H5FN2+ 7 148.0431 -0.74
148.0555 C9H7FN+ 6 148.0557 -1.58
149.0025 C8H4ClN+ 10 149.0027 -1.26
149.0511 C8H6FN2+ 6 149.051 1.13
150.035 C8H5FNO+ 6 150.035 0.06
150.0583 C8H7FN2+ 5 150.0588 -3.13
150.9512 C5H2Cl2F+ 3 150.9512 -0.33
151.0428 C8H6FNO+ 7 151.0428 0.18
152.0506 C8H7FNO+ 6 152.0506 0
153.9979 C8H4ClF+ 8 153.998 -0.5
154.0054 C7H5ClNO+ 11 154.0054 -0.07
156.0011 C7H4ClFN+ 11 156.0011 -0.04
156.9605 C7H3Cl2+ 4 156.9606 -0.53
156.9853 C7H3ClFO+ 9 156.9851 1.28
156.9964 C6H3ClFN2+ 9 156.9963 0.29
159.0353 C9H4FN2+ 10 159.0353 0.29
161.0272 C9H4FNO+ 10 161.0271 0.45
162.0347 C9H5FNO+ 8 162.035 -1.41
163.0057 C8H4ClN2+ 9 163.0058 -0.12
163.0429 C9H6FNO+ 10 163.0428 0.39
164.0012 C7H3ClN3+ 11 164.001 1.22
165.9856 C8H2ClFN+ 7 165.9854 0.78
166.0055 C8H5ClNO+ 11 166.0054 0.71
167.0135 C8H6ClNO+ 11 167.0132 1.36
168.0012 C8H4ClFN+ 11 168.0011 0.45
168.9853 C8H3ClFO+ 11 168.9851 0.95
169.0089 C8H5ClFN+ 12 169.0089 0.1
169.993 C8H4ClFO+ 12 169.9929 0.33
170.0165 C8H6ClFN+ 13 170.0167 -1.32
171.012 C7H5ClFN2+ 10 171.012 0.15
173.0509 C10H6FN2+ 9 173.051 -0.47
174.0585 C10H7FN2+ 10 174.0588 -1.86
174.9512 C7H2Cl2F+ 4 174.9512 0.03
175.0302 C9H4FN2O+ 13 175.0302 0.05
175.0669 C10H8FN2+ 8 175.0666 1.48
176.0381 C9H5FN2O+ 13 176.038 0.32
176.9669 C7H4Cl2F+ 6 176.9669 0.24
178.0338 C9H4F2N2+ 9 178.0337 0.42
179.0177 C9H3F2NO+ 9 179.0177 0.04
179.0417 C9H5F2N2+ 9 179.0415 0.86
180.0011 C9H4ClFN+ 13 180.0011 0
180.9967 C8HF2NO2+ 10 180.997 -1.65
181.9556 C8H2Cl2N+ 8 181.9559 -1.65
182.0169 C9H6ClFN+ 14 182.0167 1.13
183.0121 C8H5ClFN2+ 10 183.012 0.65
183.9961 C8H4ClFNO+ 12 183.996 0.45
184.0198 C8H6ClFN2+ 11 184.0198 0.01
185.9918 C8H3ClF2N+ 7 185.9917 0.96
186.0116 C8H6ClFNO+ 13 186.0116 -0.42
189.0696 C10H8FN3+ 12 189.0697 -0.16
191.0001 C12HNO2+ 10 191.0002 -0.34
192.9965 C9H3ClFN2+ 13 192.9963 0.73
194.0041 C9H4ClFN2+ 13 194.0042 -0.11
194.9883 C9H3ClFNO+ 11 194.9882 0.88
195.9961 C9H4ClFNO+ 13 195.996 0.59
197.0037 C9H5ClFNO+ 14 197.0038 -0.63
198.0117 C9H6ClFNO+ 14 198.0116 0.32
199.9665 C8H4Cl2NO+ 8 199.9664 0.06
201.9622 C8H3Cl2FN+ 9 201.9621 0.32
203.9778 C8H5Cl2FN+ 12 203.9778 0.07
204.0023 C8H5ClF2NO+ 11 204.0022 0.2
204.0322 C10H7ClN3+ 13 204.0323 -0.49
204.9615 C3H3Cl2F2N3O+ 9 204.9616 -0.39
205.9976 C8H4ClF3N+ 9 205.9979 -1.17
206.0287 C10H4F2N2O+ 15 206.0286 0.45
207.0365 C10H5F2N2O+ 15 207.0364 0.33
207.9963 C5HF3N3O3+ 13 207.9965 -0.83
208.9914 C9H3ClFN2O+ 13 208.9912 0.52
209.0276 C10H7ClFN2+ 13 209.0276 0.04
210.0357 C10H8ClFN2+ 13 210.0355 1.3
211.0071 C9H5ClFN2O+ 15 211.0069 0.85
212.0147 C9H6ClFN2O+ 14 212.0147 -0.2
215.0144 C9H7ClFNO2+ 13 215.0144 0.27
215.0254 C11H4FN2O2+ 15 215.0251 1.03
216.0566 C11H7FN3O+ 13 216.0568 -0.67
217.0647 C11H8FN3O+ 11 217.0646 0.27
219.9727 C8H5Cl2FNO+ 11 219.9727 0.17
220.9911 C10H3ClFN2O+ 14 220.9912 -0.44
221.9988 C10H4ClFN2O+ 14 221.9991 -1.03
223.0068 C10H5ClFN2O+ 14 223.0069 -0.25
223.991 C10H4ClFNO2+ 10 223.9909 0.35
228.9977 C9H4ClF2N2O+ 13 228.9975 0.81
230.965 C9H4Cl2FNO+ 10 230.9648 0.5
232.9806 C9H6Cl2FNO+ 12 232.9805 0.49
233.0093 C9H5ClF3N2+ 10 233.0088 2.26
240.9973 C10H4ClF2N2O+ 14 240.9975 -0.91
242.0055 C10H5ClF2N2O+ 13 242.0053 0.88
243.033 C10H9ClFN2O2+ 13 243.0331 -0.6
252.0332 C11H8ClFN3O+ 16 252.0334 -0.77
270.9836 C11H6Cl2FN2O+ 9 270.9836 0.27
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
57.0135 8198.5 10
57.0447 3845.6 4
60.0244 18010.3 23
60.9839 7914.7 10
62.9633 4384.4 5
66.9745 14285.8 18
72.9839 5835.1 7
74.0036 91220.3 118
76.0181 3096.1 4
83.0292 14460.7 18
85.0397 6743.3 8
87.0354 16765.3 21
90.9745 17907.2 23
92.0306 13333.9 17
100.0182 26361.5 34
107.0292 106378.7 138
108.0243 9413.8 12
109.0322 4127.8 5
111.0242 4443.5 5
114.0338 23335 30
116.9902 57612.6 74
117.9982 4795.6 6
120.0245 10827.9 14
120.0371 21582.2 28
121.0322 22312.4 29
122.0399 5282.7 6
122.9995 18886.5 24
123.024 2401.9 3
128.9901 6076.4 7
132.0244 112654.8 146
133.0322 69290.2 90
134.04 70326.4 91
135.0479 17945.1 23
135.9947 6148.3 7
140.9902 768394.9 999
141.9855 15456.1 20
141.9981 57790.2 75
143.0058 15504.1 20
144.9848 3152.4 4
147.0353 24771.4 32
147.9949 19931.8 25
148.0306 55264.8 71
148.043 17801.7 23
148.0555 3127.1 4
149.0025 7964.3 10
149.0511 17987.9 23
150.035 24001.3 31
150.0583 3113.2 4
150.9512 6656.1 8
151.0428 37122.3 48
152.0506 117838.2 153
153.9979 33664 43
154.0054 8672.2 11
156.0011 117811.4 153
156.9605 10000.2 13
156.9853 11895.6 15
156.9964 8367 10
159.0353 15173.2 19
161.0272 106981.7 139
162.0347 3382.7 4
163.0057 16458.6 21
163.0429 9603.2 12
164.0012 25570.8 33
165.9856 42980.1 55
166.0055 5734.3 7
167.0135 13034.5 16
168.0012 330386.5 429
168.9853 60846.5 79
169.0089 191357.4 248
169.993 122683 159
170.0165 20366.4 26
171.012 6959.4 9
173.0509 10860.1 14
174.0585 7236.9 9
174.9512 24782.1 32
175.0302 10193.9 13
175.0669 5473.6 7
176.0381 89723.3 116
176.9669 646620.2 840
178.0338 28250 36
179.0177 6375.1 8
179.0417 16166.5 21
180.0011 6347.5 8
180.9967 3286.8 4
181.9556 3342.8 4
182.0169 6661.4 8
183.0121 98722.3 128
183.9961 37603.6 48
184.0198 8795.9 11
185.9918 30672.5 39
186.0116 25821.3 33
189.0696 7304.9 9
191.0001 3199.5 4
192.9965 21218.5 27
194.0041 42042.5 54
194.9883 86321.7 112
195.9961 211792.5 275
197.0037 23737.7 30
198.0117 126910.7 164
199.9665 6837.5 8
201.9622 47646 61
203.9778 12899.7 16
204.0023 6502.6 8
204.0322 5466.9 7
204.9615 15229.4 19
205.9976 2908.6 3
206.0287 21439 27
207.0365 61434.1 79
207.9963 5569.4 7
208.9914 18221.3 23
209.0276 9484 12
210.0357 5236.9 6
211.0071 53123.5 69
212.0147 18193.4 23
215.0144 8528.9 11
215.0254 6462.4 8
216.0566 7581.7 9
217.0647 3389.3 4
219.9727 4468.3 5
220.9911 4364.5 5
221.9988 12567.5 16
223.0068 8670.2 11
223.991 111640.7 145
228.9977 29409.7 38
230.965 19959.7 25
232.9806 8326.5 10
233.0093 2953.3 3
240.9973 22333.9 29
242.0055 16940.1 22
243.033 4312.5 5
252.0332 7163.5 9
270.9836 2694.8 3
//
