ACCESSION: MSBNK-LCSB-LU131504
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 60; 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 9519
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9517
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 14731457.5
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: splash10-0006-9550000000-b715adbcbaea714cf799
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.99
53.0385 C4H5+ 1 53.0386 -0.75
55.0178 C3H3O+ 2 55.0178 -0.09
56.0256 C3H4O+ 2 56.0257 -0.79
63.0227 C5H3+ 1 63.0229 -3.64
65.0385 C5H5+ 1 65.0386 -0.57
67.0542 C5H7+ 1 67.0542 -0.72
69.0334 C4H5O+ 2 69.0335 -1.17
75.0229 C6H3+ 1 75.0229 -0.11
77.0386 C6H5+ 2 77.0386 0.47
78.0464 C6H6+ 2 78.0464 -0.06
79.0542 C6H7+ 1 79.0542 -0.96
80.0622 C6H8+ 2 80.0621 2.37
81.0335 C5H5O+ 3 81.0335 0.24
89.0383 C7H5+ 1 89.0386 -2.87
90.0462 C7H6+ 1 90.0464 -2.39
91.0542 C7H7+ 2 91.0542 -0.42
92.0256 C6H4O+ 3 92.0257 -1.21
92.062 C7H8+ 2 92.0621 -0.56
92.9902 C3H3ClF+ 1 92.9902 0.02
93.0336 C6H5O+ 3 93.0335 1.45
93.0699 C7H9+ 2 93.0699 -0.03
94.0413 C6H6O+ 3 94.0413 0.16
95.0491 C6H7O+ 3 95.0491 -0.29
102.0464 C8H6+ 2 102.0464 -0.29
103.0542 C8H7+ 2 103.0542 -0.4
105.0334 C7H5O+ 3 105.0335 -0.74
105.0444 FH8NO4+ 1 105.0432 11.76
107.049 C7H7O+ 3 107.0491 -1.58
108.057 C7H8O+ 3 108.057 -0.11
109.0284 C6H5O2+ 3 109.0284 -0.27
109.0648 C7H9O+ 4 109.0648 0.01
111.044 C6H7O2+ 3 111.0441 -0.39
113.0386 C9H5+ 4 113.0386 -0.06
115.0542 C9H7+ 4 115.0542 -0.39
118.0414 C8H6O+ 4 118.0413 0.64
119.0491 C8H7O+ 4 119.0491 -0.04
119.0599 CH10FNO4+ 1 119.0588 8.75
120.0569 C8H8O+ 4 120.057 -0.26
121.0283 C7H5O2+ 4 121.0284 -0.6
121.0647 C8H9O+ 4 121.0648 -0.73
127.0543 C10H7+ 4 127.0542 0.46
128.0621 C10H8+ 4 128.0621 0.54
129.0334 C9H5O+ 5 129.0335 -0.91
129.0697 C10H9+ 3 129.0699 -1.56
129.9854 C5H2ClFN+ 1 129.9854 0.12
130.0414 C9H6O+ 5 130.0413 0.65
131.0491 C9H7O+ 5 131.0491 -0.5
132.0012 C5H4ClFN+ 3 132.0011 0.62
132.0571 C9H8O+ 5 132.057 0.69
133.0445 C9H6F+ 2 133.0448 -1.95
136.0519 C8H8O2+ 4 136.0519 0.48
143.9847 C5H3ClNO2+ 4 143.9847 0.03
144.001 C6H4ClFN+ 3 144.0011 -0.58
145.0647 C10H9O+ 5 145.0648 -0.29
146.988 C5H3ClFNO+ 3 146.9882 -1.38
147.0436 C3H11ClFNO2+ 5 147.0457 -14.49
147.0605 C10H8F+ 1 147.0605 0.16
147.9959 C5H4ClFNO+ 4 147.996 -0.53
149.0398 C9H6FO+ 4 149.0397 0.25
154.065 C11H8N+ 5 154.0651 -0.74
155.0603 C4H10FNO4+ 2 155.0588 9.51
155.0728 C11H9N+ 4 155.073 -1.01
156.0009 C7H4ClFN+ 3 156.0011 -1.29
157.0648 C11H9O+ 5 157.0648 -0.24
158.0166 C7H6ClFN+ 3 158.0167 -0.56
158.0401 C10H5FN+ 2 158.0401 0.17
159.0478 C4H11ClFNO2+ 2 159.0457 13.31
160.0557 C10H7FN+ 2 160.0557 -0.27
160.0682 C11H9F+ 2 160.0683 -0.48
162.0115 C6H6ClFNO+ 4 162.0116 -0.6
167.0058 C9H5ClF+ 1 167.0058 -0.3
167.0365 C11H5NO+ 4 167.0366 -0.13
168.0012 C8H4ClFN+ 3 168.0011 0.55
169.0088 C8H5ClFN+ 3 169.0089 -0.79
170.0165 C8H6ClFN+ 4 170.0167 -1.4
172.0554 C11H7FN+ 3 172.0557 -1.75
174.0108 C10H5ClN+ 5 174.0105 1.71
174.0712 C11H9FN+ 3 174.0714 -0.64
175.0792 C11H10FN+ 1 175.0792 0.25
176.0506 C10H7FNO+ 4 176.0506 -0.3
178.0065 C6H6ClFNO2+ 5 178.0066 -0.35
182.0166 C9H6ClFN+ 4 182.0167 -0.47
182.0602 C12H8NO+ 4 182.06 0.76
183.0681 C12H9NO+ 3 183.0679 1.2
184.0555 C12H7FN+ 3 184.0557 -0.88
185.0636 C12H8FN+ 3 185.0635 0.13
186.0115 C8H6ClFNO+ 5 186.0116 -0.83
186.071 C12H9FN+ 3 186.0714 -1.98
187.0427 C11H6FNO+ 4 187.0428 -0.36
188.0508 C11H7FNO+ 3 188.0506 0.8
190.0414 C14H6O+ 6 190.0413 0.22
192.0209 C10H7ClNO+ 5 192.0211 -0.72
193.0087 C10H5ClFN+ 4 193.0089 -1.19
194.0168 C10H6ClFN+ 4 194.0167 0.1
195.0244 C10H7ClFN+ 4 195.0246 -0.66
196.0325 C10H8ClFN+ 4 196.0324 0.38
201.0585 C12H8FNO+ 4 201.0584 0.27
202.0662 C12H9FNO+ 4 202.0663 -0.39
203.074 C15H9N+ 3 203.073 5.05
204.0209 C11H7ClNO+ 5 204.0211 -0.86
204.0455 C11H7FNO2+ 3 204.0455 0.01
206.017 C11H6ClFN+ 4 206.0167 1.12
210.0116 C10H6ClFNO+ 5 210.0116 -0.21
211.0196 C10H7ClFNO+ 5 211.0195 0.69
213.0585 C13H8FNO+ 4 213.0584 0.2
214.0664 C13H9FNO+ 4 214.0663 0.44
216.0455 C12H7FNO2+ 3 216.0455 -0.03
218.0367 C12H9ClNO+ 5 218.0367 0.05
219.0242 C15H4FO+ 3 219.0241 0.48
219.0328 C11H6FNO3+ 2 219.0326 0.79
220.0162 C11H7ClNO2+ 6 220.016 0.77
220.0322 C12H8ClFN+ 3 220.0324 -0.67
222.0115 C11H6ClFNO+ 5 222.0116 -0.5
223.0191 C14H4FO2+ 5 223.019 0.55
224.0273 C11H8ClFNO+ 5 224.0273 0.1
230.0609 C13H9FNO2+ 4 230.0612 -1.19
231.069 C13H10FNO2+ 3 231.069 -0.24
232.033 C13H8ClFN+ 3 232.0324 2.83
238.0065 C11H6ClFNO2+ 5 238.0066 -0.36
238.0427 C12H10ClFNO+ 4 238.0429 -0.97
239.0141 C14H4FO3+ 6 239.0139 1
240.0219 C14H5FO3+ 6 240.0217 0.58
248.0268 C16H5FO2+ 5 248.0268 0.03
251.0148 C12H7ClFNO2+ 3 251.0144 1.47
252.0224 C12H8ClFNO2+ 3 252.0222 0.94
260.0273 C14H8ClFNO+ 5 260.0273 -0.14
276.0221 C14H8ClFNO2+ 4 276.0222 -0.26
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
53.0022 12008.4 3
53.0385 19624.3 5
55.0178 35387.1 9
56.0256 6609.2 1
63.0227 16760.8 4
65.0385 348363.1 93
67.0542 9465.6 2
69.0334 6324.4 1
75.0229 29319.7 7
77.0386 7706.7 2
78.0464 6933.3 1
79.0542 7830.2 2
80.0622 4527.8 1
81.0335 8096.9 2
89.0383 5984.5 1
90.0462 4243.6 1
91.0542 3734468 999
92.0256 47797.2 12
92.062 186325.7 49
92.9902 6009.6 1
93.0336 4562.3 1
93.0699 31603.2 8
94.0413 38621.6 10
95.0491 32828.1 8
102.0464 35555.7 9
103.0542 72259.3 19
105.0334 9001.9 2
105.0444 12166.1 3
107.049 8776.2 2
108.057 6759.2 1
109.0284 30697.6 8
109.0648 54204.1 14
111.044 11769.7 3
113.0386 4083.7 1
115.0542 13476.3 3
118.0414 4128.1 1
119.0491 202172.4 54
119.0599 26210 7
120.0569 222393 59
121.0283 86606 23
121.0647 89160.6 23
127.0543 3893.5 1
128.0621 31934.6 8
129.0334 10663.7 2
129.0697 19896.4 5
129.9854 11291.9 3
130.0414 7958.2 2
131.0491 128584.6 34
132.0012 21164.5 5
132.0571 21079.8 5
133.0445 4874.6 1
136.0519 6195.2 1
143.9847 9401.9 2
144.001 3864 1
145.0647 9443.8 2
146.988 13198.9 3
147.0436 12225.4 3
147.0605 23331.9 6
147.9959 298668.2 79
149.0398 7448.7 1
154.065 30198.8 8
155.0603 11824.5 3
155.0728 5987.7 1
156.0009 7291 1
157.0648 9118.5 2
158.0166 20345.5 5
158.0401 71384.1 19
159.0478 325605 87
160.0557 6938.5 1
160.0682 5562.2 1
162.0115 40682.2 10
167.0058 30483.8 8
167.0365 7347.5 1
168.0012 14464 3
169.0088 52349.2 14
170.0165 15986.3 4
172.0554 3821.9 1
174.0108 28884.6 7
174.0712 20127.7 5
175.0792 26965.4 7
176.0506 257074.9 68
178.0065 5796.2 1
182.0166 82414.6 22
182.0602 9079.5 2
183.0681 7893.2 2
184.0555 24264.3 6
185.0636 58620.3 15
186.0115 3954.2 1
186.071 7105.1 1
187.0427 148332.1 39
188.0508 15579.2 4
190.0414 8193.8 2
192.0209 8619.5 2
193.0087 16700.8 4
194.0168 82681.6 22
195.0244 45813.2 12
196.0325 14462.7 3
201.0585 4301.5 1
202.0662 53757.9 14
203.074 81040.5 21
204.0209 4561.6 1
204.0455 34491.1 9
206.017 4955.3 1
210.0116 51840.2 13
211.0196 49711.7 13
213.0585 5728.4 1
214.0664 15877 4
216.0455 25525.7 6
218.0367 10906.6 2
219.0242 22361.2 5
219.0328 21398.8 5
220.0162 8427.8 2
220.0322 56726.2 15
222.0115 1632465.6 436
223.0191 19761.3 5
224.0273 13573.6 3
230.0609 40248.1 10
231.069 25744.3 6
232.033 4345.9 1
238.0065 477920.8 127
238.0427 173743.4 46
239.0141 92704.8 24
240.0219 6615.2 1
248.0268 19330.1 5
251.0148 4490.4 1
252.0224 5713.8 1
260.0273 7892.5 2
276.0221 70218.8 18
//
