ACCESSION: MSBNK-LCSB-LU131506
RECORD_TITLE: Clodinafop-propargyl; 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 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 9499
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9497
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.291 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 11255650.625
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: splash10-05mo-8910000000-b079ca51a8d2978d3e71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.82
51.0229 C4H3+ 1 51.0229 0.08
53.0022 C3HO+ 2 53.0022 0.06
53.0386 C4H5+ 1 53.0386 -0.1
53.9974 C2NO+ 1 53.9974 -1.21
54.0464 C4H6+ 1 54.0464 -0.63
55.0178 C3H3O+ 2 55.0178 -0.3
55.0543 C4H7+ 1 55.0542 0.73
57.0135 C3H2F+ 1 57.0135 -0.25
62.0151 C5H2+ 1 62.0151 -0.14
63.0229 C5H3+ 1 63.0229 -0.31
64.0307 C5H4+ 1 64.0308 -0.3
65.0385 C5H5+ 1 65.0386 -0.45
66.0464 C5H6+ 1 66.0464 -0.25
67.0542 C5H7+ 1 67.0542 -0.95
69.0334 C4H5O+ 2 69.0335 -1.17
72.984 C3H2Cl+ 2 72.984 1.04
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.31
76.0307 C6H4+ 1 76.0308 -0.93
77.0385 C6H5+ 1 77.0386 -0.92
78.0463 C6H6+ 1 78.0464 -1.13
79.0179 C5H3O+ 3 79.0178 0.21
79.0542 C6H7+ 2 79.0542 -0.48
80.0619 C6H8+ 1 80.0621 -1.63
81.0335 C5H5O+ 3 81.0335 -0.14
82.029 C4H4NO+ 2 82.0287 3.2
84.9839 C4H2Cl+ 2 84.984 -0.13
85.0322 C4H4FN+ 1 85.0322 0.01
89.0385 C7H5+ 2 89.0386 -0.64
90.0338 C6H4N+ 2 90.0338 0.18
90.0463 C7H6+ 2 90.0464 -0.78
91.0542 C7H7+ 2 91.0542 0
92.0256 C6H4O+ 3 92.0257 -0.21
92.062 C7H8+ 2 92.0621 -0.31
93.0699 C7H9+ 2 93.0699 0.62
94.0413 C6H6O+ 3 94.0413 0.24
95.0491 C6H7O+ 3 95.0491 -0.13
100.0188 C4H3FNO+ 2 100.0193 -5.29
102.0463 C8H6+ 2 102.0464 -0.51
103.0542 C8H7+ 2 103.0542 -0.03
103.9823 C4H2ClF+ 1 103.9824 -0.38
104.062 C8H8+ 2 104.0621 -0.28
104.9903 C4H3ClF+ 1 104.9902 0.68
105.0334 C7H5O+ 3 105.0335 -0.52
105.0447 FH8NO4+ 1 105.0432 14.59
107.0292 C7H4F+ 1 107.0292 0.11
107.0492 C7H7O+ 4 107.0491 0.28
108.0242 C6H3FN+ 1 108.0244 -1.52
108.0369 C7H5F+ 1 108.037 -0.56
108.0443 C6H6NO+ 2 108.0444 -0.43
108.0568 C7H8O+ 3 108.057 -1.31
109.0284 C6H5O2+ 4 109.0284 0.08
109.032 C6H4FN+ 1 109.0322 -1.81
109.0649 C7H9O+ 4 109.0648 1.05
109.9792 C5HClN+ 2 109.9792 0.1
111.0441 C6H7O2+ 4 111.0441 0.03
113.0388 C9H5+ 4 113.0386 1.83
114.0348 C5H5FNO+ 2 114.035 -1.53
115.0542 C9H7+ 4 115.0542 -0.06
115.9895 C4H3ClNO+ 4 115.9898 -1.9
116.9901 C5H3ClF+ 1 116.9902 -0.59
118.0412 C8H6O+ 4 118.0413 -1.17
118.9934 C4H3ClFN+ 2 118.9933 0.98
119.0492 C8H7O+ 4 119.0491 0.09
120.0009 C4H4ClFN+ 3 120.0011 -1.35
120.0445 C7H6NO+ 2 120.0444 0.59
120.057 C8H8O+ 4 120.057 0.63
121.0284 C7H5O2+ 4 121.0284 0.1
121.0448 C8H6F+ 1 121.0448 -0.06
121.0647 C8H9O+ 4 121.0648 -0.48
126.0348 C6H5FNO+ 2 126.035 -1.1
127.0415 C9H5N+ 4 127.0417 -1.07
127.0541 C10H7+ 4 127.0542 -0.86
128.0495 C9H6N+ 4 128.0495 0.21
128.0621 C10H8+ 4 128.0621 0.54
129.0335 C9H5O+ 5 129.0335 -0.2
129.0447 C2H8FNO4+ 2 129.0432 11.69
129.0698 C10H9+ 3 129.0699 -0.85
129.9855 C5H2ClFN+ 1 129.9854 0.24
130.0298 C5H5FNO2+ 2 130.0299 -0.84
130.0412 C9H6O+ 5 130.0413 -0.76
130.9934 C5H3ClFN+ 2 130.9933 0.72
131.0292 C9H4F+ 1 131.0292 0.65
131.0491 C9H7O+ 5 131.0491 -0.26
132.0012 C5H4ClFN+ 3 132.0011 0.62
132.037 C9H5F+ 1 132.037 -0.14
132.0569 C9H8O+ 5 132.057 -0.35
133.0448 C9H6F+ 1 133.0448 0.23
134.0402 C8H5FN+ 1 134.0401 1.18
135.0478 C8H6FN+ 1 135.0479 -0.62
136.0319 C8H5FO+ 3 136.0319 0.23
138.034 C10H4N+ 4 138.0338 1.61
139.0416 C10H5N+ 4 139.0417 -0.03
139.054 C11H7+ 5 139.0542 -1.37
140.0495 C10H6N+ 4 140.0495 0.32
140.9901 C7H3ClF+ 1 140.9902 -0.24
143.9849 C5H3ClNO2+ 4 143.9847 1.72
144.0009 C6H4ClFN+ 3 144.0011 -1
145.0087 C6H5ClFN+ 3 145.0089 -1.08
145.0648 C10H9O+ 4 145.0648 0.03
145.9799 C5H2ClFNO+ 2 145.9803 -3.08
146.04 C9H5FN+ 2 146.0401 -0.37
146.06 C9H8NO+ 4 146.06 -0.56
146.9881 C5H3ClFNO+ 3 146.9882 -0.76
146.9994 C9H4Cl+ 2 146.9996 -1.62
147.0477 C3H11ClFNO2+ 2 147.0457 13.95
147.0604 C10H8F+ 2 147.0605 -0.67
147.996 C5H4ClFNO+ 4 147.996 -0.22
148.0557 C9H7FN+ 2 148.0557 -0.32
149.0154 C9H6Cl+ 2 149.0153 0.9
149.0397 C9H6FO+ 4 149.0397 0.05
150.0475 C9H7FO+ 4 150.0475 -0.44
152.0509 C8H7FNO+ 2 152.0506 1.73
154.0651 C11H8N+ 5 154.0651 -0.44
155.0602 C4H10FNO4+ 2 155.0588 8.63
155.0726 C11H9N+ 4 155.073 -1.99
156.001 C7H4ClFN+ 3 156.0011 -0.31
156.0446 C10H6NO+ 3 156.0444 1.13
157.0448 C11H6F+ 2 157.0448 0.04
157.0523 C10H7NO+ 4 157.0522 0.36
157.0646 C11H9O+ 5 157.0648 -1.4
158.0401 C10H5FN+ 2 158.0401 0.27
159.0478 C4H11ClFNO2+ 2 159.0457 13.5
160.0319 C10H5FO+ 4 160.0319 -0.23
160.0556 C10H7FN+ 2 160.0557 -0.46
162.0115 C6H6ClFNO+ 4 162.0116 -0.7
162.031 C9H6O3+ 4 162.0311 -0.69
164.0499 C12H6N+ 4 164.0495 2.55
166.0651 C12H8N+ 5 166.0651 -0.2
167.0058 C9H5ClF+ 1 167.0058 -0.21
167.0366 C11H5NO+ 4 167.0366 0.06
168.0011 C8H4ClFN+ 3 168.0011 0.19
168.0446 C11H6NO+ 4 168.0444 1.25
169.0088 C8H5ClFN+ 3 169.0089 -0.34
171.0484 C11H6FN+ 1 171.0479 2.78
172.0556 C11H7FN+ 3 172.0557 -0.68
174.0105 C10H5ClN+ 5 174.0105 -0.04
174.0352 C10H5FNO+ 3 174.035 1.33
174.0712 C11H9FN+ 3 174.0714 -1.17
175.0182 C10H6ClN+ 6 175.0183 -0.63
175.0429 C10H6FNO+ 3 175.0428 0.64
175.0792 C11H10FN+ 1 175.0792 -0.02
176.0506 C10H7FNO+ 3 176.0506 -0.13
182.0167 C9H6ClFN+ 4 182.0167 -0.3
184.0558 C12H7FN+ 3 184.0557 0.28
185.0635 C12H8FN+ 3 185.0635 -0.12
186.0116 C8H6ClFNO+ 5 186.0116 -0.5
186.0353 C11H5FNO+ 3 186.035 1.76
186.0715 C12H9FN+ 2 186.0714 0.89
187.0428 C11H6FNO+ 4 187.0428 0.13
188.0505 C11H7FNO+ 4 188.0506 -0.74
192.0011 C10H4ClFN+ 4 192.0011 0.14
193.0089 C10H5ClFN+ 4 193.0089 0.16
194.0166 C10H6ClFN+ 4 194.0167 -0.68
195.0246 C10H7ClFN+ 4 195.0246 0.36
196.0558 C13H7FN+ 3 196.0557 0.73
200.0265 C12H5FO2+ 5 200.0268 -1.56
200.0504 C12H7FNO+ 4 200.0506 -1.2
202.0661 C12H9FNO+ 4 202.0663 -0.84
203.0375 C11H6FNO2+ 3 203.0377 -0.92
204.0455 C11H7FNO2+ 3 204.0455 -0.36
206.0169 C11H6ClFN+ 4 206.0167 0.75
210.0117 C10H6ClFNO+ 5 210.0116 0.37
211.0192 C10H7ClFNO+ 5 211.0195 -1.05
213.0584 C13H8FNO+ 4 213.0584 -0.08
216.0454 C12H7FNO2+ 4 216.0455 -0.45
219.0239 C15H4FO+ 4 219.0241 -0.99
219.0344 C11H6FNO3+ 3 219.0326 8.1
219.996 C11H4ClFNO+ 5 219.996 -0.08
220.0158 C11H7ClNO2+ 5 220.016 -0.62
220.0322 C12H8ClFN+ 3 220.0324 -1.02
221.0039 C11H5ClFNO+ 5 221.0038 0.29
222.0116 C11H6ClFNO+ 5 222.0116 -0.3
230.0614 C13H9FNO2+ 3 230.0612 1.06
238.0065 C11H6ClFNO2+ 5 238.0066 -0.36
248.0267 C16H5FO2+ 5 248.0268 -0.41
276.0231 C14H8ClFNO2+ 3 276.0222 3.17
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
50.0152 2793 1
51.0229 4316.1 2
53.0022 34055.3 19
53.0386 73591.8 41
53.9974 5249.2 2
54.0464 21786.1 12
55.0178 33291.9 18
55.0543 3467.4 1
57.0135 43380.6 24
62.0151 9298.6 5
63.0229 225634.8 126
64.0307 65782.2 37
65.0385 1032223.2 580
66.0464 22107.7 12
67.0542 6533.1 3
69.0334 3607.4 2
72.984 11860.9 6
74.015 33663.7 18
75.0229 267838.9 150
76.0307 16079 9
77.0385 31954.2 17
78.0463 10692.9 6
79.0179 14863 8
79.0542 14669.4 8
80.0619 3222.4 1
81.0335 87598.8 49
82.029 2839.4 1
84.9839 20543.9 11
85.0322 7897.5 4
89.0385 16488.4 9
90.0338 31501.5 17
90.0463 9758.7 5
91.0542 1775875 999
92.0256 251855.5 141
92.062 56483 31
93.0699 29913.6 16
94.0413 64738.3 36
95.0491 159537.6 89
100.0188 2565.6 1
102.0463 51347.2 28
103.0542 97442.1 54
103.9823 30695.7 17
104.062 3523.1 1
104.9903 4474.2 2
105.0334 8707 4
105.0447 59210.9 33
107.0292 13005.4 7
107.0492 10983.7 6
108.0242 17285.7 9
108.0369 31974 17
108.0443 11186.2 6
108.0568 3535.6 1
109.0284 76728.7 43
109.032 4171.4 2
109.0649 4077.3 2
109.9792 130769.1 73
111.0441 12397.7 6
113.0388 7742.5 4
114.0348 12036.4 6
115.0542 32761.6 18
115.9895 4962.2 2
116.9901 10080.8 5
118.0412 6073.1 3
118.9934 10810.8 6
119.0492 41989.9 23
120.0009 18559.2 10
120.0445 7380.5 4
120.057 25019.8 14
121.0284 20640.8 11
121.0448 16649.2 9
121.0647 16504.9 9
126.0348 8997.3 5
127.0415 7839.4 4
127.0541 9051 5
128.0495 49594.7 27
128.0621 41787.3 23
129.0335 17200.5 9
129.0447 17455.7 9
129.0698 9941.6 5
129.9855 136933.9 77
130.0298 9975.9 5
130.0412 7073.6 3
130.9934 7197.4 4
131.0292 31549.7 17
131.0491 65734.1 36
132.0012 15209.1 8
132.037 30330.7 17
132.0569 8081.5 4
133.0448 27203.3 15
134.0402 13892.2 7
135.0478 10480.7 5
136.0319 22858.7 12
138.034 5731.4 3
139.0416 41658.9 23
139.054 7711.3 4
140.0495 16593.6 9
140.9901 13257.4 7
143.9849 13247 7
144.0009 6312.7 3
145.0087 6927.6 3
145.0648 9699 5
145.9799 2861.5 1
146.04 5554.4 3
146.06 16794.6 9
146.9881 2626.7 1
146.9994 12498.7 7
147.0477 10768.2 6
147.0604 9705.8 5
147.996 437864.7 246
148.0557 55707.4 31
149.0154 12454.2 7
149.0397 143849.4 80
150.0475 18368.6 10
152.0509 15148.5 8
154.0651 22559.6 12
155.0602 13406.6 7
155.0726 4640.3 2
156.001 12895.4 7
156.0446 39103 21
157.0448 10201 5
157.0523 37433.8 21
157.0646 8326.5 4
158.0401 314557.9 176
159.0478 788105.3 443
160.0319 3763 2
160.0556 20090.8 11
162.0115 70863.2 39
162.031 5835.5 3
164.0499 10622.3 5
166.0651 5230.7 2
167.0058 72355.7 40
167.0366 30030 16
168.0011 47813.7 26
168.0446 13608.6 7
169.0088 39858.2 22
171.0484 3276.1 1
172.0556 7600.3 4
174.0105 50383.7 28
174.0352 7273.9 4
174.0712 20803.5 11
175.0182 9696.5 5
175.0429 12012.9 6
175.0792 8197.1 4
176.0506 257815 145
182.0167 49809.5 28
184.0558 36146.6 20
185.0635 32795.9 18
186.0116 18569 10
186.0353 3685.6 2
186.0715 4357.3 2
187.0428 108628.2 61
188.0505 14590.9 8
192.0011 5646.9 3
193.0089 74026.3 41
194.0166 48550.6 27
195.0246 21309.7 11
196.0558 6307.7 3
200.0265 5068.9 2
200.0504 2895.8 1
202.0661 16501.6 9
203.0375 14491.7 8
204.0455 25385.6 14
206.0169 8975 5
210.0117 29186.2 16
211.0192 4586 2
213.0584 7043.2 3
216.0454 4166.1 2
219.0239 17700.5 9
219.0344 29259.1 16
219.996 13076.3 7
220.0158 4220.5 2
220.0322 8219 4
221.0039 3757.9 2
222.0116 167278.8 94
230.0614 6001.2 3
238.0065 206492.7 116
248.0267 4716.9 2
276.0231 3758.9 2
//
