ACCESSION: MSBNK-LCSB-LU018503
RECORD_TITLE: Flufenpyr-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 185
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9384
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flufenpyr-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClF4N2O4
CH$EXACT_MASS: 408.0500
CH$SMILES: CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3
CH$LINK: CAS
188489-07-8
CH$LINK: PUBCHEM
CID:3083546
CH$LINK: INCHIKEY
DNUAYCRATWAJQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2340733
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.118 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 409.0573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8577169.5
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: splash10-0a4r-0289000000-6d5be2151d3a2e60182a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 2 59.0491 0.13
62.9631 CClO+ 1 62.9632 -1.45
70.0287 C3H4NO+ 2 70.0287 -0.83
71.0291 C4H4F+ 1 71.0292 -0.27
77.0196 C3H3F2+ 1 77.0197 -2.35
83.0292 C5H4F+ 2 83.0292 1.11
84.9839 C4H2Cl+ 2 84.984 -0.68
89.0197 C4H3F2+ 2 89.0197 0.12
98.9996 C5H4Cl+ 4 98.9996 0.11
101.0197 C5H3F2+ 2 101.0197 -0.49
104.0306 C4H4F2N+ 2 104.0306 -0.47
108.0242 C6H3FN+ 3 108.0244 -2.06
109.0324 C6H4FN+ 3 109.0322 1.29
111.0242 C6H4FO+ 5 111.0241 1.54
116.0306 C5H4F2N+ 2 116.0306 -0.17
116.9901 C5H3ClF+ 3 116.9902 -1.07
121.026 C5H4F3+ 4 121.026 0.39
122.0212 C4H3F3N+ 3 122.0212 -0.24
123.9947 C6H3ClN+ 6 123.9949 -1.02
126.0349 C6H5FNO+ 5 126.035 -0.68
126.9945 C6H4ClO+ 5 126.9945 -0.32
128.9901 C6H3ClF+ 3 128.9902 -0.45
132.0011 C5H4ClFN+ 6 132.0011 -0.22
136.0192 C7H3FNO+ 5 136.0193 -0.67
136.0369 C5H5F3N+ 3 136.0369 0.27
142.0053 C6H5ClNO+ 7 142.0054 -0.52
143.006 C7H5ClF+ 5 143.0058 0.86
144.0011 C6H4ClFN+ 7 144.0011 0.36
144.9851 C6H3ClFO+ 4 144.9851 -0.1
145.009 C6H5ClFN+ 7 145.0089 0.7
147.0006 C6H5ClFO+ 6 147.0007 -0.69
147.0355 C8H4FN2+ 5 147.0353 1.32
148.0369 C6H5F3N+ 6 148.0369 0.07
150.035 C8H5FNO+ 7 150.035 0.38
151.0427 C8H6FNO+ 6 151.0428 -0.71
151.9898 C7H3ClNO+ 7 151.9898 0
156.0012 C7H4ClFN+ 8 156.0011 0.65
156.0206 C2H7ClF4N+ 8 156.0198 5.2
156.9852 C7H3ClFO+ 5 156.9851 0.71
156.9962 C6H3ClFN2+ 6 156.9963 -0.87
158.0169 C7H6ClFN+ 8 158.0167 1.26
159.0009 C7H5ClFO+ 7 159.0007 1.02
159.9963 C6H4ClFNO+ 8 159.996 1.91
162.0108 C9H5ClN+ 8 162.0105 1.54
163.0239 C6H4F3NO+ 6 163.0239 -0.26
164.0317 C6H5F3NO+ 6 164.0318 -0.61
170.0168 C8H6ClFN+ 8 170.0167 0.14
171.996 C7H4ClFNO+ 8 171.996 0.05
172.9801 C7H3ClFO2+ 6 172.98 0.37
173.0038 C7H5ClFNO+ 8 173.0038 -0.11
173.0507 C10H6FN2+ 8 173.051 -1.5
174.0115 C7H6ClFNO+ 9 174.0116 -0.96
174.059 C10H7FN2+ 7 174.0588 1.33
175.0667 C10H8FN2+ 7 175.0666 0.74
177.0581 C10H8FNO+ 9 177.0584 -1.86
179.0426 C6H6F3N2O+ 8 179.0427 -0.17
185.0039 C8H5ClFNO+ 8 185.0038 0.58
186.0117 C8H6ClFNO+ 9 186.0116 0.03
190.029 C10H7ClN2+ 9 190.0292 -0.98
195.0418 C7H12ClO4+ 9 195.0419 -0.42
198.0117 C9H6ClFNO+ 9 198.0116 0.27
199.0071 C8H5ClFN2O+ 9 199.0069 0.84
199.991 C8H4ClFNO2+ 8 199.9909 0.51
200.0146 C8H6ClFN2O+ 10 200.0147 -0.58
202.0537 C11H7FN2O+ 10 202.0537 0.05
202.9939 C11HF2O2+ 9 202.9939 -0.03
203.0616 C11H8FN2O+ 10 203.0615 0.23
204.0493 C11H6F2N2+ 9 204.0494 -0.35
210.0352 C10H8ClFN2+ 10 210.0355 -1.2
211.0193 C10H7ClFNO+ 10 211.0195 -0.7
212.0073 C10H5ClF2N+ 10 212.0073 0.11
213.0461 C12H6FN2O+ 10 213.0459 0.92
215.002 C8H5ClFN2O2+ 11 215.0018 0.83
215.0477 C11H7N2O3+ 10 215.0451 12.16
216.043 C10H6F4N+ 11 216.0431 -0.52
217.9981 C9H4ClF3N+ 10 217.9979 0.87
218.0242 C11H7ClN2O+ 10 218.0241 0.2
219.0119 C11H5ClFN2+ 10 219.012 -0.48
219.9962 C11H4ClFNO+ 11 219.996 1.03
223.0069 C10H5ClFN2O+ 11 223.0069 0.23
223.0477 C11H6F3N2+ 11 223.0478 -0.39
224.0321 C8H8ClF3N2+ 11 224.0323 -0.61
224.0556 C11H7F3N2+ 11 224.0556 -0.09
225.0392 C11H6F3NO+ 11 225.0396 -1.73
232.0137 C10H6ClF3N+ 11 232.0135 0.86
236.015 C11H6ClFN2O+ 11 236.0147 1.32
237.0226 C11H7ClFN2O+ 11 237.0225 0.31
238.0305 C11H8ClFN2O+ 11 238.0304 0.46
239.0045 C4H7ClF3N2O4+ 12 239.0041 1.87
239.0183 C11H6ClF2N2+ 11 239.0182 0.22
240.0023 C11H5ClF2NO+ 10 240.0022 0.45
242.0461 C11H6F4N2+ 11 242.0462 -0.25
243.0542 C7H13ClFN2O4+ 12 243.0542 -0.32
244.0389 C8H9ClF4N2+ 12 244.0385 1.51
244.0616 C11H8F4N2+ 12 244.0618 -0.7
245.0091 C10H5ClF3N2+ 12 245.0088 1.25
245.0451 C10H12ClNO4+ 12 245.0449 0.87
247.007 C12H5ClFN2O+ 11 247.0069 0.33
251.0428 C12H6F3N2O+ 12 251.0427 0.63
252.0504 C12H7F3N2O+ 13 252.0505 -0.2
253.0588 C14H12ClF2+ 12 253.059 -0.78
254.0051 C11H5ClF2N2O+ 10 254.0053 -0.94
254.0462 C12H6F4N2+ 11 254.0462 0.02
255.054 C12H7F4N2+ 11 255.054 0.1
257.0333 C11H5F4N2O+ 12 257.0333 0.17
259.0244 C11H7ClF3N2+ 12 259.0244 -0.3
260.0085 C11H6ClF3NO+ 11 260.0085 0.15
262.0046 C11H5ClF4N+ 10 262.0041 1.93
264.9916 C10H4ClF4NO+ 9 264.9912 1.37
265.0168 C15H4FNO3+ 10 265.017 -0.74
266.0004 C15H5ClNO2+ 9 266.0003 0.1
267.0132 C12H6ClF2N2O+ 11 267.0131 0.21
269.9928 C12H4ClF3NO+ 10 269.9928 0.11
270.0167 C12H6ClF3N2+ 11 270.0166 0.2
271.0489 C12H7F4N2O+ 12 271.0489 0.08
272.0567 C12H8F4N2O+ 12 272.0567 0.05
279.0305 C11H8ClF4N2+ 12 279.0307 -0.55
280.0146 C11H7ClF4NO+ 9 280.0147 -0.13
283.0499 C15H11ClF3+ 10 283.0496 0.99
283.0682 C16H9F2N2O+ 8 283.0677 1.64
285.0038 C12H5ClF3N2O+ 10 285.0037 0.32
286.0117 C12H6ClF3N2O+ 10 286.0115 0.71
287.0194 C12H7ClF3N2O+ 10 287.0194 0.25
289.9991 C12H5ClF4NO+ 7 289.999 0.36
291.0308 C12H8ClF4N2+ 9 291.0307 0.62
292.002 C11H5ClF4N2O+ 10 292.0021 -0.23
299.0439 C13H7F4N2O2+ 9 299.0438 0.16
300.0517 C13H8F4N2O2+ 9 300.0516 0.12
305.0103 C12H6ClF4N2O+ 7 305.0099 1.14
305.0282 C15H8ClF2N2O+ 8 305.0288 -2.01
306.0185 C12H7ClF4N2O+ 7 306.0178 2.3
307.0256 C12H8ClF4N2O+ 8 307.0256 0.17
313.0599 C16H13ClF3O+ 7 313.0602 -0.85
315.0143 C13H7ClF3N2O2+ 8 315.0143 0
317.0098 C13H6ClF4N2O+ 8 317.0099 -0.45
318.0179 C13H7ClF4N2O+ 8 318.0178 0.38
327.0761 C15H11F4N2O2+ 2 327.0751 2.98
335.0206 C13H8ClF4N2O2+ 5 335.0205 0.21
353.0311 C13H10ClF4N2O3+ 4 353.0311 0.01
363.0158 C14H8ClF4N2O3+ 1 363.0154 1.05
363.052 C15H12ClF4N2O2+ 2 363.0518 0.69
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
59.0491 45529.6 13
62.9631 4762 1
70.0287 7307 2
71.0291 6492.2 1
77.0196 4919.1 1
83.0292 7806.5 2
84.9839 5218.8 1
89.0197 17514.3 5
98.9996 6811.1 1
101.0197 12800.8 3
104.0306 6838.7 1
108.0242 4685 1
109.0324 3876.7 1
111.0242 3828.6 1
116.0306 41668.4 11
116.9901 23945 6
121.026 57786.4 16
122.0212 12472.8 3
123.9947 10467.3 2
126.0349 12518.4 3
126.9945 8706.8 2
128.9901 17966.3 5
132.0011 4233.8 1
136.0192 5942.9 1
136.0369 75444.6 21
142.0053 7024.9 2
143.006 3614.4 1
144.0011 245167.8 70
144.9851 12422.6 3
145.009 4353.9 1
147.0006 3610.4 1
147.0355 8635.2 2
148.0369 5969.6 1
150.035 15865.3 4
151.0427 28697.5 8
151.9898 8936.5 2
156.0012 9806 2
156.0206 5834.9 1
156.9852 234225 66
156.9962 76319.8 21
158.0169 5113 1
159.0009 4002.4 1
159.9963 4625.5 1
162.0108 9363.8 2
163.0239 4645.5 1
164.0317 33807.3 9
170.0168 19583.7 5
171.996 49760.5 14
172.9801 4847.1 1
173.0038 26475.1 7
173.0507 3557.6 1
174.0115 9067.3 2
174.059 13942.4 3
175.0667 4898.6 1
177.0581 4176.8 1
179.0426 24518.6 7
185.0039 38844.8 11
186.0117 5315.5 1
190.029 10980.6 3
195.0418 6630.6 1
198.0117 28729.7 8
199.0071 70168.3 20
199.991 103013 29
200.0146 6767.7 1
202.0537 31539.1 9
202.9939 9636.2 2
203.0616 65890.5 18
204.0493 26466.5 7
210.0352 14823.1 4
211.0193 30071.4 8
212.0073 5848.5 1
213.0461 7808 2
215.002 4935.5 1
215.0477 6562.9 1
216.043 20342.4 5
217.9981 11334.1 3
218.0242 10316.4 2
219.0119 8713.7 2
219.9962 4943.9 1
223.0069 19966.1 5
223.0477 64125.1 18
224.0321 5510.1 1
224.0556 72455.5 20
225.0392 14535.7 4
232.0137 12526.1 3
236.015 28584.1 8
237.0226 137308.1 39
238.0305 137595.9 39
239.0045 6162 1
239.0183 99054 28
240.0023 40819.4 11
242.0461 3819.1 1
243.0542 144295 41
244.0389 13991.5 3
244.0616 31920.2 9
245.0091 25929.3 7
245.0451 14882.8 4
247.007 60127.5 17
251.0428 117856.5 33
252.0504 131493.7 37
253.0588 15525 4
254.0051 10443.4 2
254.0462 4184.4 1
255.054 6627.6 1
257.0333 7892.5 2
259.0244 119060.3 34
260.0085 62243.4 17
262.0046 6317 1
264.9916 22953.1 6
265.0168 18568.4 5
266.0004 48025.5 13
267.0132 373413.8 106
269.9928 10595.4 3
270.0167 3692.6 1
271.0489 763482.4 218
272.0567 262179.2 74
279.0305 141847.2 40
280.0146 58844.7 16
283.0499 4006.8 1
283.0682 5569.4 1
285.0038 43725.9 12
286.0117 9490.1 2
287.0194 938199.4 268
289.9991 156449.1 44
291.0308 43646.6 12
292.002 500303.8 142
299.0439 491770 140
300.0517 124166.1 35
305.0103 40838.4 11
305.0282 5670.8 1
306.0185 9389.8 2
307.0256 3496005.8 999
313.0599 10807.9 3
315.0143 247380.6 70
317.0098 21137.3 6
318.0179 19403.4 5
327.0761 5097 1
335.0206 1692195.9 483
353.0311 6667.2 1
363.0158 5501 1
363.052 10482.7 2
//
