ACCESSION: MSBNK-LCSB-LU058705
RECORD_TITLE: Carfentrazone-ethyl; LC-ESI-QFT; MS2; CE: 75; 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 9569
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9567
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3764782.84375
MS$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$SPLASH: splash10-00ou-0940000000-f7d61555fb1beb0d8074
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0135 C3H2F+ 1 57.0135 0.37
57.0447 C2H5N2+ 1 57.0447 -0.9
60.0244 C2H3FN+ 1 60.0244 0.11
60.9839 C2H2Cl+ 1 60.984 -0.74
62.9631 CClO+ 1 62.9632 -1.22
66.9746 CHClF+ 1 66.9745 0.28
72.9838 C3H2Cl+ 1 72.984 -2.11
73.0196 C2H2FN2+ 1 73.0197 -0.86
74.0036 C2HFNO+ 1 74.0037 -0.32
76.0181 C5H2N+ 1 76.0182 -1.18
83.0291 C5H4F+ 3 83.0292 -0.37
85.0396 C3H5N2O+ 3 85.0396 -0.1
87.0353 C3H4FN2+ 2 87.0353 0.01
88.9786 C3H2ClO+ 3 88.9789 -2.59
90.9746 C3HClF+ 2 90.9745 1
92.0307 C3H4F2N+ 2 92.0306 0.22
100.0182 C7H2N+ 2 100.0182 -0.23
107.0291 C7H4F+ 3 107.0292 -0.88
108.0244 C6H3FN+ 2 108.0244 -0.45
109.0322 C6H4FN+ 2 109.0322 -0.69
111.0241 C6H4FO+ 7 111.0241 -0.15
114.0342 C8H4N+ 3 114.0338 2.98
116.9902 C5H3ClF+ 4 116.9902 -0.03
117.998 C5H4ClF+ 5 117.998 -0.38
120.0246 C7H3FN+ 3 120.0244 1.82
120.0369 C8H5F+ 5 120.037 -0.49
121.032 C7H4FN+ 2 121.0322 -1.82
122.0399 C7H5FN+ 3 122.0401 -1.52
122.9997 C7H4Cl+ 6 122.9996 0.72
123.024 C7H4FO+ 7 123.0241 -0.31
128.9901 C6H3ClF+ 5 128.9902 -0.28
132.0243 C8H3FN+ 3 132.0244 -0.71
133.0323 C8H4FN+ 3 133.0322 0.47
133.0449 C9H6F+ 7 133.0448 0.45
134.04 C8H5FN+ 3 134.0401 -0.2
134.0526 C9H7F+ 7 134.0526 -0.45
135.0479 C8H6FN+ 3 135.0479 -0.17
135.9949 C7H3ClN+ 7 135.9949 0.51
140.9902 C7H3ClF+ 5 140.9902 -0.15
141.9855 C6H2ClFN+ 5 141.9854 0.54
141.998 C7H4ClF+ 6 141.998 -0.34
143.0059 C7H5ClF+ 7 143.0058 0.75
144.9849 CH2ClF2N3O+ 9 144.9849 -0.21
146.0526 C10H7F+ 7 146.0526 0.01
147.0352 C8H4FN2+ 7 147.0353 -0.45
147.9947 C8H3ClN+ 9 147.9949 -0.87
148.0305 C7H3FN3+ 10 148.0306 -0.62
148.043 C8H5FN2+ 7 148.0431 -0.53
148.0561 C9H7FN+ 6 148.0557 2.64
149.0027 C8H4ClN+ 10 149.0027 0.38
149.0509 C8H6FN2+ 6 149.051 -0.41
150.0349 C8H5FNO+ 6 150.035 -0.35
150.059 C8H7FN2+ 5 150.0588 1.24
150.9512 C5H2Cl2F+ 3 150.9512 0.18
151.043 C8H6FNO+ 7 151.0428 1.09
152.0507 C8H7FNO+ 8 152.0506 0.3
152.9737 C7H2ClO2+ 6 152.9738 -0.65
153.9982 C8H4ClF+ 8 153.998 1.09
154.0053 C7H5ClNO+ 10 154.0054 -0.66
155.006 C8H5ClF+ 9 155.0058 1.4
156.0011 C7H4ClFN+ 11 156.0011 0.06
156.9606 C7H3Cl2+ 5 156.9606 -0.43
156.985 C7H3ClFO+ 9 156.9851 -0.47
156.9965 C6H3ClFN2+ 8 156.9963 1.07
159.0007 C7H5ClFO+ 12 159.0007 -0.42
159.0353 C9H4FN2+ 10 159.0353 0.29
161.0272 C9H4FNO+ 10 161.0271 0.26
162.035 C9H5FNO+ 10 162.035 0.09
163.0056 C8H4ClN2+ 9 163.0058 -0.96
163.0426 C9H6FNO+ 8 163.0428 -1.39
164.0008 C7H3ClN3+ 10 164.001 -1.01
165.9854 C8H2ClFN+ 7 165.9854 -0.04
166.0054 C8H5ClNO+ 11 166.0054 -0.03
167.0134 C8H6ClNO+ 11 167.0132 0.81
168.0012 C8H4ClFN+ 11 168.0011 0.45
168.9852 C8H3ClFO+ 11 168.9851 0.68
169.0089 C8H5ClFN+ 12 169.0089 -0.08
169.9929 C8H4ClFO+ 12 169.9929 -0.3
170.0168 C8H6ClFN+ 12 170.0167 0.21
171.0122 C7H5ClFN2+ 10 171.012 1.22
173.051 C10H6FN2+ 9 173.051 0.23
174.0587 C10H7FN2+ 8 174.0588 -0.37
174.9514 C7H2Cl2F+ 4 174.9512 0.9
175.0302 C9H4FN2O+ 13 175.0302 -0.21
175.0666 C10H8FN2+ 7 175.0666 -0.09
176.0381 C9H5FN2O+ 13 176.038 0.41
176.9669 C7H4Cl2F+ 6 176.9669 0.15
178.0336 C9H4F2N2+ 11 178.0337 -0.69
179.0179 C9H3F2NO+ 9 179.0177 0.98
179.0417 C9H5F2N2+ 9 179.0415 0.78
180.0012 C9H4ClFN+ 13 180.0011 0.6
180.9967 C8HF2NO2+ 10 180.997 -1.65
181.9557 C8H2Cl2N+ 8 181.9559 -1.14
183.012 C8H5ClFN2+ 11 183.012 0.24
183.996 C8H4ClFNO+ 12 183.996 0.29
184.0197 C8H6ClFN2+ 11 184.0198 -0.33
185.9917 C8H3ClF2N+ 8 185.9917 0.39
186.0116 C8H6ClFNO+ 13 186.0116 -0.09
189.0461 C10H6FN2O+ 14 189.0459 1.16
189.0695 C10H8FN3+ 12 189.0697 -0.97
191.0004 C12HNO2+ 10 191.0002 1.1
192.9965 C9H3ClFN2+ 12 192.9963 1.13
194.0043 C9H4ClFN2+ 14 194.0042 0.6
194.9883 C9H3ClFNO+ 11 194.9882 0.72
195.9961 C9H4ClFNO+ 13 195.996 0.51
196.9804 C6H6Cl2FNO+ 11 196.9805 -0.36
197.0038 C9H5ClFNO+ 14 197.0038 -0.24
198.0117 C9H6ClFNO+ 14 198.0116 0.25
199.9666 C8H4Cl2NO+ 7 199.9664 0.74
200.0273 C9H8ClFNO+ 15 200.0273 0.06
200.0378 C4H15Cl2FO3+ 14 200.0377 0.64
201.9621 C8H3Cl2FN+ 9 201.9621 0.17
203.9778 C8H5Cl2FN+ 12 203.9778 0.22
204.0021 C8H5ClF2NO+ 11 204.0022 -0.4
204.0325 C10H7ClN3+ 14 204.0323 0.79
204.9619 C8H4Cl2FO+ 9 204.9618 0.5
205.9977 C8H4ClF3N+ 9 205.9979 -0.95
206.0288 C10H4F2N2O+ 15 206.0286 0.67
207.0365 C10H5F2N2O+ 15 207.0364 0.33
207.9963 C5HF3N3O3+ 13 207.9965 -0.69
208.9913 C9H3ClFN2O+ 13 208.9912 0.08
209.0277 C10H7ClFN2+ 13 209.0276 0.33
209.999 C9H4ClFN2O+ 14 209.9991 -0.48
210.0355 C10H8ClFN2+ 13 210.0355 -0.01
211.0069 C9H5ClFN2O+ 14 211.0069 -0.09
212.0148 C9H6ClFN2O+ 14 212.0147 0.37
213.0026 C9H4ClF2N2+ 11 213.0026 0.1
213.9865 C9H3ClF2NO+ 8 213.9866 -0.42
214.0105 C9H5ClF2N2+ 11 214.0104 0.49
215.0142 C9H7ClFNO2+ 14 215.0144 -1.08
215.0253 C11H4FN2O2+ 15 215.0251 0.67
216.0567 C11H7FN3O+ 13 216.0568 -0.53
217.0646 C11H8FN3O+ 11 217.0646 0.06
218.9887 C8H6Cl2FN2+ 11 218.9887 -0.02
219.9726 C8H5Cl2FNO+ 10 219.9727 -0.11
220.9915 C10H3ClFN2O+ 13 220.9912 1.01
221.9992 C10H4ClFN2O+ 14 221.9991 0.48
222.9831 C10H3ClFNO2+ 9 222.9831 -0.09
223.007 C10H5ClFN2O+ 14 223.0069 0.57
223.991 C10H4ClFNO2+ 10 223.9909 0.21
225.023 C7H10Cl2FN3+ 14 225.023 -0.05
226.0347 C10H5F3N2O+ 15 226.0348 -0.47
226.9775 C9H5Cl2N2O+ 7 226.9773 0.53
227.9898 C9H3ClF2N2O+ 11 227.9896 0.45
228.0023 C10H5ClF2NO+ 12 228.0022 0.17
228.9735 C9H2ClF2NO2+ 8 228.9737 -0.5
228.9976 C9H4ClF2N2O+ 14 228.9975 0.34
229.9571 C9H3Cl2FNO+ 7 229.957 0.28
230.965 C9H4Cl2FNO+ 10 230.9648 0.5
231.9725 C9H5Cl2FNO+ 10 231.9727 -0.72
232.0272 C11H7ClN3O+ 14 232.0272 -0.03
232.9806 C9H6Cl2FNO+ 12 232.9805 0.42
233.0084 C12H2F3NO+ 11 233.0083 0.29
236.0148 C11H6ClFN2O+ 15 236.0147 0.15
239.002 C10H5ClFN2O2+ 13 239.0018 0.7
240.9975 C10H4ClF2N2O+ 13 240.9975 -0.03
242.0053 C10H5ClF2N2O+ 13 242.0053 0
243.0333 C10H9ClFN2O2+ 14 243.0331 0.91
248.9852 C8H7Cl2N2O3+ 11 248.9828 9.63
251.0261 C11H5F2N2O3+ 15 251.0263 -0.61
252.0335 C11H8ClFN3O+ 15 252.0334 0.08
253.0414 C11H9ClFN3O+ 15 253.0413 0.52
256.9682 C10H4Cl2FN2O+ 7 256.9679 0.96
261.0037 C10H5ClF3N2O+ 11 261.0037 0
267.0617 C12H8F3N3O+ 11 267.0614 1.02
268.0034 C14H5ClN2O2+ 11 268.0034 0.03
268.9923 C11H4ClF2N2O2+ 13 268.9924 -0.29
276.9743 C10H5Cl2F2N2O+ 7 276.9742 0.4
288.0104 C11H9Cl2FN3O+ 12 288.0101 0.93
290.0297 C14H5F3N2O2+ 13 290.0298 -0.18
PK$NUM_PEAK: 170
PK$PEAK: m/z int. rel.int.
57.0135 2948.2 2
57.0447 4025.4 2
60.0244 27923.7 19
60.9839 7470.1 5
62.9631 8499.6 6
66.9746 12169.7 8
72.9838 4381.7 3
73.0196 5924.4 4
74.0036 203634.9 145
76.0181 2992.8 2
83.0291 8383.6 5
85.0396 12259.5 8
87.0353 51914.8 37
88.9786 2423.9 1
90.9746 5295.6 3
92.0307 49498.6 35
100.0182 9138 6
107.0291 27618.5 19
108.0244 5176.2 3
109.0322 4107.2 2
111.0241 4606.6 3
114.0342 7794.8 5
116.9902 41591.3 29
117.998 8026.1 5
120.0246 4698.3 3
120.0369 10725.8 7
121.032 14345 10
122.0399 6077.7 4
122.9997 14347.1 10
123.024 2992.3 2
128.9901 4872.5 3
132.0243 57240.7 40
133.0323 42926 30
133.0449 20660.2 14
134.04 39766 28
134.0526 16883.3 12
135.0479 11569.4 8
135.9949 3891.8 2
140.9902 742918.2 530
141.9855 11294.2 8
141.998 29065.3 20
143.0059 19103.5 13
144.9849 15478 11
146.0526 13381.2 9
147.0352 16711.4 11
147.9947 12677.6 9
148.0305 37305.7 26
148.043 7707 5
148.0561 3862.2 2
149.0027 6166.2 4
149.0509 6177 4
150.0349 16180.9 11
150.059 3368.5 2
150.9512 5166.7 3
151.043 46264.6 33
152.0507 114776.7 81
152.9737 22854 16
153.9982 34718.8 24
154.0053 6027.6 4
155.006 12400.7 8
156.0011 129685.4 92
156.9606 5660 4
156.985 9561.5 6
156.9965 5643.4 4
159.0007 13499.8 9
159.0353 7313.8 5
161.0272 50588.5 36
162.035 3480.8 2
163.0056 9867.7 7
163.0426 5258.6 3
164.0008 17002.2 12
165.9854 32286.2 23
166.0054 10292.9 7
167.0134 19571.7 13
168.0012 440658.9 314
168.9852 217686.9 155
169.0089 328872.9 234
169.9929 188648.9 134
170.0168 10962.6 7
171.0122 14565.6 10
173.051 10938.7 7
174.0587 17863.4 12
174.9514 17547.8 12
175.0302 18553.6 13
175.0666 6326.5 4
176.0381 154285 110
176.9669 1398550.2 999
178.0336 38380.4 27
179.0179 13394.9 9
179.0417 19433.6 13
180.0012 3581.1 2
180.9967 6760.4 4
181.9557 3455.4 2
183.012 188719.3 134
183.996 62499.8 44
184.0197 9086.8 6
185.9917 49801.3 35
186.0116 51423.3 36
189.0461 9415.3 6
189.0695 7455.1 5
191.0004 5881.1 4
192.9965 49135.9 35
194.0043 47333.6 33
194.9883 205091.6 146
195.9961 376329.7 268
196.9804 5620.7 4
197.0038 59636.7 42
198.0117 176411.3 126
199.9666 7445.6 5
200.0273 11209.4 8
200.0378 6981 4
201.9621 111602.1 79
203.9778 72668.7 51
204.0021 9754.5 6
204.0325 7403.5 5
204.9619 139813.1 99
205.9977 18544.7 13
206.0288 70723.5 50
207.0365 137702.4 98
207.9963 8048.1 5
208.9913 25848.3 18
209.0277 48126.6 34
209.999 14680.6 10
210.0355 16665.4 11
211.0069 225583.7 161
212.0148 59163.8 42
213.0026 94771 67
213.9865 10166.2 7
214.0105 37542.2 26
215.0142 21831.6 15
215.0253 21559.9 15
216.0567 22758.3 16
217.0646 18330.1 13
218.9887 3309.7 2
219.9726 7418.7 5
220.9915 21948.7 15
221.9992 44153.5 31
222.9831 7519.7 5
223.007 13779.5 9
223.991 394792.9 282
225.023 3834.9 2
226.0347 18665.1 13
226.9775 15748.1 11
227.9898 6274.8 4
228.0023 5788.8 4
228.9735 20236.2 14
228.9976 127240.6 90
229.9571 17612.2 12
230.965 115818.2 82
231.9725 10537.4 7
232.0272 10497 7
232.9806 98165.3 70
233.0084 26723.4 19
236.0148 23231.1 16
239.002 15748.1 11
240.9975 287076.6 205
242.0053 164614 117
243.0333 7218.6 5
248.9852 5881.1 4
251.0261 6180.8 4
252.0335 95735.6 68
253.0414 5772.1 4
256.9682 17861.5 12
261.0037 5182.9 3
267.0617 4169.8 2
268.0034 14764.7 10
268.9923 4082.7 2
276.9743 8521.2 6
288.0104 29806.8 21
290.0297 12599.4 8
//
