ACCESSION: MSBNK-LCSB-LU131505
RECORD_TITLE: Clodinafop-propargyl; 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 1315
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9496
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9491
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Clodinafop-propargyl
CH$NAME: prop-2-ynyl (2R)-2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H13ClFNO4
CH$EXACT_MASS: 349.0517
CH$SMILES: C[C@@H](OC1=CC=C(OC2=NC=C(Cl)C=C2F)C=C1)C(=O)OCC#C
CH$IUPAC: InChI=1S/C17H13ClFNO4/c1-3-8-22-17(21)11(2)23-13-4-6-14(7-5-13)24-16-15(19)9-12(18)10-20-16/h1,4-7,9-11H,8H2,2H3/t11-/m1/s1
CH$LINK: CAS
126301-94-8
CH$LINK: CHEBI
132921
CH$LINK: PUBCHEM
CID:92431
CH$LINK: INCHIKEY
JBDHZKLJNAIJNC-LLVKDONJSA-N
CH$LINK: CHEMSPIDER
83449
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 18.291 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 350.059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12083221.75
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: splash10-0006-9830000000-8568cc0472e6c5ccafcb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.09
51.023 C4H3+ 1 51.0229 2.32
53.0023 C3HO+ 2 53.0022 1.21
53.0386 C4H5+ 1 53.0386 0.76
53.9974 C2NO+ 1 53.9974 -0.92
54.0465 C4H6+ 1 54.0464 1.13
55.0178 C3H3O+ 2 55.0178 0.12
56.0257 C3H4O+ 2 56.0257 1.38
57.0135 C3H2F+ 1 57.0135 0.02
62.0152 C5H2+ 1 62.0151 1.39
63.0229 C5H3+ 1 63.0229 -0.31
64.0308 C5H4+ 1 64.0308 0.54
65.0386 C5H5+ 1 65.0386 -0.21
66.0465 C5H6+ 1 66.0464 0.79
67.0542 C5H7+ 1 67.0542 -0.84
69.0335 C4H5O+ 2 69.0335 0.6
72.984 C3H2Cl+ 1 72.984 0.1
74.0151 C6H2+ 1 74.0151 -0.21
75.0229 C6H3+ 1 75.0229 -0.11
76.0308 C6H4+ 2 76.0308 0.68
77.0385 C6H5+ 1 77.0386 -0.72
78.0463 C6H6+ 1 78.0464 -1.23
79.0179 C5H3O+ 3 79.0178 0.88
79.0542 C6H7+ 2 79.0542 0
80.0621 C6H8+ 2 80.0621 1.23
81.0335 C5H5O+ 3 81.0335 0.24
84.984 C4H2Cl+ 2 84.984 0.05
85.0324 C4H4FN+ 1 85.0322 1.89
89.0385 C7H5+ 2 89.0386 -0.55
90.0339 C6H4N+ 2 90.0338 0.94
90.0464 C7H6+ 2 90.0464 0.23
91.0542 C7H7+ 2 91.0542 0.25
92.0257 C6H4O+ 3 92.0257 -0.05
92.062 C7H8+ 2 92.0621 -0.22
92.9901 C3H3ClF+ 1 92.9902 -0.88
93.0336 C6H5O+ 3 93.0335 1.54
93.0699 C7H9+ 2 93.0699 0.54
94.0413 C6H6O+ 3 94.0413 0.08
95.0492 C6H7O+ 3 95.0491 0.43
97.0286 C5H5O2+ 3 97.0284 1.52
102.0464 C8H6+ 2 102.0464 0.46
103.0542 C8H7+ 2 103.0542 0.19
103.9824 C4H2ClF+ 1 103.9824 0.28
104.9902 C4H3ClF+ 1 104.9902 0.32
105.0335 C7H5O+ 3 105.0335 0.49
105.0447 FH8NO4+ 1 105.0432 14.37
107.0291 C7H4F+ 1 107.0292 -0.1
107.0493 C7H7O+ 4 107.0491 1.13
108.0244 C6H3FN+ 1 108.0244 0.04
108.0372 C7H5F+ 1 108.037 2.27
108.0443 C6H6NO+ 2 108.0444 -0.79
108.0571 C7H8O+ 4 108.057 1.16
109.0284 C6H5O2+ 4 109.0284 0.29
109.0324 C6H4FN+ 1 109.0322 1.83
109.0649 C7H9O+ 4 109.0648 0.91
109.9793 C5HClN+ 2 109.9792 0.73
111.044 C6H7O2+ 3 111.0441 -0.66
113.039 C9H5+ 4 113.0386 3.45
114.0351 C5H5FNO+ 2 114.035 0.88
115.0542 C9H7+ 4 115.0542 -0.45
115.9896 C4H3ClNO+ 4 115.9898 -1.05
116.9904 C5H3ClF+ 1 116.9902 1.62
118.0415 C8H6O+ 4 118.0413 1.54
118.9934 C4H3ClFN+ 2 118.9933 1.17
119.0492 C8H7O+ 4 119.0491 0.6
119.0605 CH10FNO4+ 2 119.0588 14
120.0012 C4H4ClFN+ 3 120.0011 0.62
120.0445 C7H6NO+ 2 120.0444 0.91
120.057 C8H8O+ 4 120.057 0.37
121.0284 C7H5O2+ 4 121.0284 -0.34
121.0445 C8H6F+ 1 121.0448 -2.2
121.0648 C8H9O+ 4 121.0648 -0.29
126.0351 C6H5FNO+ 2 126.035 1.02
127.0415 C9H5N+ 4 127.0417 -1.38
127.0544 C10H7+ 4 127.0542 1.61
128.0497 C9H6N+ 4 128.0495 2
128.062 C10H8+ 4 128.0621 -0.41
129.0335 C9H5O+ 5 129.0335 0.39
129.0448 C2H8FNO4+ 2 129.0432 12.52
129.0699 C10H9+ 3 129.0699 -0.03
129.9855 C5H2ClFN+ 1 129.9854 0.59
130.0303 C5H5FNO2+ 2 130.0299 3.15
130.0414 C9H6O+ 5 130.0413 0.65
131.0295 C9H4F+ 1 131.0292 2.75
131.0492 C9H7O+ 5 131.0491 0.32
132.001 C5H4ClFN+ 3 132.0011 -0.53
132.0377 C9H5F+ 1 132.037 5.29
132.057 C9H8O+ 5 132.057 0.57
133.0448 C9H6F+ 1 133.0448 0
134.0402 C8H5FN+ 1 134.0401 1.06
135.048 C8H6FN+ 1 135.0479 0.62
136.0319 C8H5FO+ 3 136.0319 -0.22
136.0519 C8H8O2+ 4 136.0519 -0.2
139.0414 C10H5N+ 5 139.0417 -1.46
140.0496 C10H6N+ 4 140.0495 0.54
140.9901 C7H3ClF+ 1 140.9902 -0.24
143.9848 C5H3ClNO2+ 4 143.9847 0.66
144.0011 C6H4ClFN+ 3 144.0011 -0.15
145.0089 C6H5ClFN+ 3 145.0089 0.29
145.0648 C10H9O+ 4 145.0648 0.03
146.0403 C9H5FN+ 1 146.0401 1.51
146.0596 C9H8NO+ 4 146.06 -2.75
146.9882 C5H3ClFNO+ 3 146.9882 0.28
146.9997 C9H4Cl+ 2 146.9996 0.46
147.0436 C3H11ClFNO2+ 5 147.0457 -14.07
147.0605 C10H8F+ 1 147.0605 0.47
147.996 C5H4ClFNO+ 4 147.996 -0.01
148.0557 C9H7FN+ 1 148.0557 0.3
149.0153 C9H6Cl+ 2 149.0153 -0.02
149.0398 C9H6FO+ 3 149.0397 0.35
150.0478 C9H7FO+ 3 150.0475 1.39
152.0509 C8H7FNO+ 2 152.0506 1.63
154.0652 C11H8N+ 5 154.0651 0.55
155.0602 C4H10FNO4+ 2 155.0588 8.83
155.0728 C11H9N+ 4 155.073 -1.11
156.0446 C10H6NO+ 3 156.0444 1.62
157.0449 C11H6F+ 2 157.0448 0.81
157.0525 C10H7NO+ 3 157.0522 1.72
157.0648 C11H9O+ 5 157.0648 -0.04
158.0401 C10H5FN+ 2 158.0401 0.56
159.0479 C4H11ClFNO2+ 2 159.0457 13.98
160.0317 C10H5FO+ 4 160.0319 -0.99
160.0558 C10H7FN+ 2 160.0557 0.3
162.0116 C6H6ClFNO+ 4 162.0116 -0.04
162.0313 C9H6O3+ 4 162.0311 0.82
164.05 C12H6N+ 4 164.0495 3.02
166.0653 C12H8N+ 5 166.0651 1.27
167.0058 C9H5ClF+ 1 167.0058 -0.03
167.0366 C11H5NO+ 4 167.0366 0.15
168.0012 C8H4ClFN+ 3 168.0011 0.46
168.0444 C11H6NO+ 4 168.0444 -0.02
169.0088 C8H5ClFN+ 3 169.0089 -0.34
170.0168 C8H6ClFN+ 3 170.0167 0.13
171.048 C11H6FN+ 2 171.0479 0.73
172.0554 C11H7FN+ 3 172.0557 -2.01
174.0106 C10H5ClN+ 5 174.0105 0.66
174.0352 C10H5FNO+ 3 174.035 1.16
174.0714 C11H9FN+ 2 174.0714 0.32
175.0186 C10H6ClN+ 5 175.0183 1.37
175.0427 C10H6FNO+ 4 175.0428 -0.75
175.079 C11H10FN+ 2 175.0792 -1.15
176.0506 C10H7FNO+ 3 176.0506 0.05
182.0168 C9H6ClFN+ 4 182.0167 0.2
182.06 C12H8NO+ 5 182.06 -0.24
183.0239 C12H4FO+ 4 183.0241 -1.12
183.0675 C12H9NO+ 4 183.0679 -1.97
183.9959 C8H4ClFNO+ 5 183.996 -0.46
184.0556 C12H7FN+ 3 184.0557 -0.47
185.0636 C12H8FN+ 3 185.0635 0.3
186.0117 C8H6ClFNO+ 5 186.0116 0.23
186.0354 C11H5FNO+ 3 186.035 2.33
186.0714 C12H9FN+ 3 186.0714 0.32
187.0428 C11H6FNO+ 4 187.0428 0.22
188.0506 C11H7FNO+ 4 188.0506 0.15
190.0414 C14H6O+ 6 190.0413 0.38
192.0011 C10H4ClFN+ 4 192.0011 -0.1
192.0209 C10H7ClNO+ 5 192.0211 -0.64
193.0091 C10H5ClFN+ 4 193.0089 0.79
194.0167 C10H6ClFN+ 4 194.0167 -0.05
195.0246 C10H7ClFN+ 4 195.0246 -0.03
196.0327 C10H8ClFN+ 3 196.0324 1.39
196.0559 C13H7FN+ 3 196.0557 1.2
200.0266 C12H5FO2+ 5 200.0268 -1.1
201.0587 C12H8FNO+ 4 201.0584 1.18
202.0662 C12H9FNO+ 4 202.0663 -0.46
203.0383 C11H6FNO2+ 3 203.0377 2.92
203.074 C15H9N+ 3 203.073 5.27
204.0213 C11H7ClNO+ 5 204.0211 1.09
204.0458 C11H7FNO2+ 3 204.0455 1.13
206.0169 C11H6ClFN+ 4 206.0167 0.89
210.0118 C10H6ClFNO+ 5 210.0116 0.81
210.0479 C11H10ClFN+ 4 210.048 -0.4
211.0195 C10H7ClFNO+ 5 211.0195 0.04
213.0583 C13H8FNO+ 4 213.0584 -0.44
214.0662 C13H9FNO+ 4 214.0663 -0.34
216.0459 C12H7FNO2+ 3 216.0455 1.52
219.024 C15H4FO+ 4 219.0241 -0.29
219.0344 C11H6FNO3+ 3 219.0326 7.89
219.9962 C11H4ClFNO+ 5 219.996 0.89
220.0162 C11H7ClNO2+ 6 220.016 0.84
220.0321 C12H8ClFN+ 3 220.0324 -1.09
221.0041 C11H5ClFNO+ 5 221.0038 1.33
222.0117 C11H6ClFNO+ 5 222.0116 0.05
223.019 C14H4FO2+ 5 223.019 0.07
224.0279 C11H8ClFNO+ 5 224.0273 2.62
230.0611 C13H9FNO2+ 4 230.0612 -0.2
232.0324 C13H8ClFN+ 3 232.0324 0.2
238.0066 C11H6ClFNO2+ 5 238.0066 -0.04
239.0149 C11H7ClFNO2+ 5 239.0144 1.97
276.0221 C14H8ClFNO2+ 4 276.0222 -0.37
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
50.0151 3360.9 1
51.023 4848.8 1
53.0023 21317.2 7
53.0386 44434.1 15
53.9974 3622.2 1
54.0465 9859 3
55.0178 36039.9 12
56.0257 4304.6 1
57.0135 20411.4 6
62.0152 3195.8 1
63.0229 79504.2 26
64.0308 19061.4 6
65.0386 765890.2 259
66.0465 8370.9 2
67.0542 4939.4 1
69.0335 5524.8 1
72.984 9810.9 3
74.0151 11691.1 3
75.0229 145571.4 49
76.0308 7293.6 2
77.0385 20509.6 6
78.0463 6504 2
79.0179 6853.7 2
79.0542 14756.9 4
80.0621 5705.5 1
81.0335 42044.1 14
84.984 3617.3 1
85.0324 3027.3 1
89.0385 7758.5 2
90.0339 14213.4 4
90.0464 7316 2
91.0542 2948517.5 999
92.0257 214945.6 72
92.062 119442.4 40
92.9901 6411.4 2
93.0336 4337.7 1
93.0699 43580.1 14
94.0413 57809.4 19
95.0492 107952.3 36
97.0286 3627 1
102.0464 61262.2 20
103.0542 97779.6 33
103.9824 9238.5 3
104.9902 3108.4 1
105.0335 10347.5 3
105.0447 36271.7 12
107.0291 4356.4 1
107.0493 10395.9 3
108.0244 9324.4 3
108.0372 7754.2 2
108.0443 5126 1
108.0571 3666.3 1
109.0284 72387.2 24
109.0324 4473.8 1
109.0649 14883.2 5
109.9793 35229.2 11
111.044 13138.9 4
113.039 3603.3 1
114.0351 7594.2 2
115.0542 24791.7 8
115.9896 5307.6 1
116.9904 3571.2 1
118.0415 7040.3 2
118.9934 10138.5 3
119.0492 103975 35
119.0605 10007.3 3
120.0012 19682.4 6
120.0445 4831.9 1
120.057 94805.5 32
121.0284 39895.7 13
121.0445 3542.3 1
121.0648 54316.8 18
126.0351 3939.5 1
127.0415 3674.7 1
127.0544 5874.7 1
128.0497 18909.1 6
128.062 46961 15
129.0335 21130.6 7
129.0448 4773.9 1
129.0699 13261.6 4
129.9855 59074.9 20
130.0303 5042 1
130.0414 6556.9 2
131.0295 6843.5 2
131.0492 109350.2 37
132.001 21442.5 7
132.0377 5220.6 1
132.057 8372.8 2
133.0448 16644.7 5
134.0402 9389.4 3
135.048 7550.4 2
136.0319 10354 3
136.0519 4011.5 1
139.0414 13122 4
140.0496 11572 3
140.9901 4629 1
143.9848 17168.4 5
144.0011 4822.3 1
145.0089 8217.8 2
145.0648 6816.1 2
146.0403 3718.8 1
146.0596 4858.9 1
146.9882 9019.3 3
146.9997 7203.3 2
147.0436 5951.1 2
147.0605 17954.4 6
147.996 445791 151
148.0557 35412.5 11
149.0153 14661.4 4
149.0398 71342.3 24
150.0478 7784 2
152.0509 15736.6 5
154.0652 25333.9 8
155.0602 13793.2 4
155.0728 6593.8 2
156.0446 24395.7 8
157.0449 8926.8 3
157.0525 18281.4 6
157.0648 8488 2
158.0401 230051 77
159.0479 924771.8 313
160.0317 4205.2 1
160.0558 21031.2 7
162.0116 68682.9 23
162.0313 8414.3 2
164.05 5304 1
166.0653 7269.4 2
167.0058 83945.7 28
167.0366 27242.8 9
168.0012 45173.1 15
168.0444 5841 1
169.0088 44937.3 15
170.0168 7370.6 2
171.048 3920.9 1
172.0554 5514.4 1
174.0106 59220.9 20
174.0352 4169.8 1
174.0714 24014.8 8
175.0186 10356.8 3
175.0427 13423.3 4
175.079 18473.3 6
176.0506 392136.2 132
182.0168 75104.4 25
182.06 5756.3 1
183.0239 3721.8 1
183.0675 5261 1
183.9959 3987.9 1
184.0556 26539.5 8
185.0636 58776.3 19
186.0117 15945.3 5
186.0354 7875.1 2
186.0714 7217.9 2
187.0428 230814.5 78
188.0506 17139.1 5
190.0414 4267.2 1
192.0011 4722.5 1
192.0209 10556.9 3
193.0091 57869.6 19
194.0167 114011.7 38
195.0246 36622.3 12
196.0327 6378.3 2
196.0559 6093.1 2
200.0266 7818.7 2
201.0587 4306.6 1
202.0662 45016 15
203.0383 6763 2
203.074 24117.6 8
204.0213 6770 2
204.0458 36945.8 12
206.0169 10611.4 3
210.0118 50157.9 16
210.0479 6356.6 2
211.0195 21660.5 7
213.0583 10117 3
214.0662 9022.8 3
216.0459 15379.5 5
219.024 26102.5 8
219.0344 54033.2 18
219.9962 6268.3 2
220.0162 10620.3 3
220.0321 19045.7 6
221.0041 4496.1 1
222.0117 797567.5 270
223.019 3063.3 1
224.0279 5534.8 1
230.0611 20874.9 7
232.0324 4217.2 1
238.0066 379439.3 128
239.0149 12479.6 4
276.0221 23056.8 7
//
