ACCESSION: MSBNK-LCSB-LU131503
RECORD_TITLE: Clodinafop-propargyl; 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 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 9530
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9528
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 18.291 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 11215878.875
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: splash10-0006-8490000000-352a951079a576b32513
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.78
53.0386 C4H5+ 1 53.0386 0.33
55.0179 C3H3O+ 2 55.0178 0.26
63.0229 C5H3+ 1 63.0229 -1.04
65.0385 C5H5+ 1 65.0386 -0.92
67.0542 C5H7+ 1 67.0542 0.19
91.0542 C7H7+ 2 91.0542 -0.25
92.062 C7H8+ 2 92.0621 -0.72
93.0334 C6H5O+ 3 93.0335 -1.01
93.0699 C7H9+ 2 93.0699 -0.28
94.0413 C6H6O+ 3 94.0413 -0.09
95.049 C6H7O+ 3 95.0491 -1.41
102.0464 C8H6+ 2 102.0464 0.16
103.0542 C8H7+ 2 103.0542 -0.32
109.0284 C6H5O2+ 4 109.0284 0.22
109.0648 C7H9O+ 4 109.0648 0.35
111.044 C6H7O2+ 4 111.0441 -0.18
112.0518 C6H8O2+ 3 112.0519 -0.75
115.0542 C9H7+ 4 115.0542 0.01
119.0492 C8H7O+ 4 119.0491 0.15
119.0598 CH10FNO4+ 1 119.0588 7.85
120.057 C8H8O+ 4 120.057 -0.14
121.0284 C7H5O2+ 4 121.0284 -0.41
121.0647 C8H9O+ 4 121.0648 -0.35
123.044 C7H7O2+ 4 123.0441 -0.4
128.062 C10H8+ 4 128.0621 -0.17
129.0698 C10H9+ 3 129.0699 -0.38
130.0411 C9H6O+ 5 130.0413 -1.81
130.0778 C10H10+ 3 130.0777 0.58
131.0491 C9H7O+ 5 131.0491 -0.03
132.001 C5H4ClFN+ 3 132.0011 -0.3
132.057 C9H8O+ 5 132.057 0.57
146.0166 C6H6ClFN+ 3 146.0167 -0.95
146.9881 C5H3ClFNO+ 3 146.9882 -0.34
147.0442 C3H11ClFNO2+ 4 147.0457 -9.82
147.0608 C10H8F+ 1 147.0605 2.44
147.9959 C5H4ClFNO+ 4 147.996 -0.42
154.0651 C11H8N+ 5 154.0651 -0.04
155.0604 C4H10FNO4+ 2 155.0588 9.91
156.0012 C7H4ClFN+ 3 156.0011 0.47
157.0646 C11H9O+ 5 157.0648 -1.02
158.0724 C11H10O+ 4 158.0726 -1.57
159.0799 C11H11O+ 3 159.0804 -3.17
160.0681 C11H9F+ 2 160.0683 -1.05
162.0115 C6H6ClFNO+ 4 162.0116 -0.98
169.0087 C8H5ClFN+ 4 169.0089 -0.97
170.0168 C8H6ClFN+ 3 170.0167 0.58
174.0716 C11H9FN+ 2 174.0714 1.2
175.0553 C11H8FO+ 4 175.0554 -0.59
175.0793 C11H10FN+ 1 175.0792 0.42
176.0506 C10H7FNO+ 3 176.0506 -0.13
178.0065 C6H6ClFNO2+ 5 178.0066 -0.35
182.0166 C9H6ClFN+ 4 182.0167 -0.55
182.06 C12H8NO+ 5 182.06 -0.41
183.0679 C12H9NO+ 3 183.0679 0.45
184.0557 C12H7FN+ 3 184.0557 0.12
185.0634 C12H8FN+ 3 185.0635 -0.44
187.0429 C11H6FNO+ 4 187.0428 0.46
188.0504 C11H7FNO+ 4 188.0506 -0.98
194.0168 C10H6ClFN+ 4 194.0167 0.42
195.0246 C10H7ClFN+ 4 195.0246 0.05
198.0115 C9H6ClFNO+ 5 198.0116 -0.54
202.0662 C12H9FNO+ 4 202.0663 -0.16
203.0741 C15H9N+ 3 203.073 5.5
204.0454 C11H7FNO2+ 3 204.0455 -0.44
206.0171 C11H6ClFN+ 4 206.0167 1.71
210.0119 C10H6ClFNO+ 5 210.0116 1.02
210.0479 C11H10ClFN+ 4 210.048 -0.47
211.0195 C10H7ClFNO+ 5 211.0195 0.11
214.066 C13H9FNO+ 5 214.0663 -1.05
216.0456 C12H7FNO2+ 3 216.0455 0.53
218.037 C12H9ClNO+ 6 218.0367 1.24
219.0247 C12H7ClFN+ 3 219.0246 0.83
220.0323 C12H8ClFN+ 3 220.0324 -0.26
222.0116 C11H6ClFNO+ 5 222.0116 -0.3
223.0189 C14H4FO2+ 6 223.019 -0.34
230.0612 C13H9FNO2+ 4 230.0612 0.26
231.069 C13H10FNO2+ 3 231.069 -0.17
235.0198 C12H7ClFNO+ 4 235.0195 1.34
238.0066 C11H6ClFNO2+ 5 238.0066 0.35
238.0428 C12H10ClFNO+ 4 238.0429 -0.58
239.0143 C11H7ClFNO2+ 5 239.0144 -0.52
240.0216 C14H5FO3+ 6 240.0217 -0.69
246.0315 C13H9ClNO2+ 5 246.0316 -0.69
248.027 C16H5FO2+ 5 248.0268 0.76
251.0145 C12H7ClFNO2+ 3 251.0144 0.43
252.0221 C12H8ClFNO2+ 4 252.0222 -0.58
266.0377 C13H10ClFNO2+ 4 266.0379 -0.45
276.0221 C14H8ClFNO2+ 4 276.0222 -0.48
277.0303 C14H9ClFNO2+ 4 277.03 0.8
278.038 C14H10ClFNO2+ 4 278.0379 0.54
311.0355 C14H11ClFNO4+ 2 311.0355 -0.19
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
53.0022 6341.1 1
53.0386 7634.1 1
55.0179 31208.5 7
63.0229 4586.7 1
65.0385 96566.7 22
67.0542 4405.2 1
91.0542 4228065.5 999
92.062 110986 26
93.0334 7175.7 1
93.0699 7213.4 1
94.0413 20222.8 4
95.049 8147.8 1
102.0464 21163.3 5
103.0542 40633.6 9
109.0284 11118.4 2
109.0648 64956.1 15
111.044 14862.9 3
112.0518 6150.8 1
115.0542 6959.9 1
119.0492 459084.5 108
119.0598 32808.9 7
120.057 299715 70
121.0284 165087 39
121.0647 92676.8 21
123.044 9999.8 2
128.062 22513.3 5
129.0698 30556.7 7
130.0411 12889 3
130.0778 6119.8 1
131.0491 127269.4 30
132.001 17750.6 4
132.057 35433 8
146.0166 7417.7 1
146.9881 9471.6 2
147.0442 15335.1 3
147.0608 14650.1 3
147.9959 195173.9 46
154.0651 20905.4 4
155.0604 6313.8 1
156.0012 5087.2 1
157.0646 11023.9 2
158.0724 18198.2 4
159.0799 4714.4 1
160.0681 4526.2 1
162.0115 27155.8 6
169.0087 16518.5 3
170.0168 20330.5 4
174.0716 20067.2 4
175.0553 5106.8 1
175.0793 21356 5
176.0506 60126.7 14
178.0065 22642.6 5
182.0166 61851.3 14
182.06 5962.6 1
183.0679 10216.8 2
184.0557 10964.6 2
185.0634 40568.2 9
187.0429 13651.1 3
188.0504 4890.8 1
194.0168 12015 2
195.0246 22493.5 5
198.0115 4967.4 1
202.0662 73331.9 17
203.0741 130330 30
204.0454 9689.2 2
206.0171 4865.4 1
210.0119 21012.4 4
210.0479 144261.4 34
211.0195 25416.7 6
214.066 17511.8 4
216.0456 13402.9 3
218.037 22006.3 5
219.0247 8533.3 2
220.0323 88567.8 20
222.0116 1101871.2 260
223.0189 27145 6
230.0612 48566.8 11
231.069 88700.4 20
235.0198 5812.3 1
238.0066 363367.9 85
238.0428 1199108.6 283
239.0143 305043.4 72
240.0216 16861.5 3
246.0315 6667.2 1
248.027 26196 6
251.0145 8948.9 2
252.0221 17492.6 4
266.0377 699584.7 165
276.0221 111542.9 26
277.0303 6964.2 1
278.038 7580.4 1
311.0355 7131.9 1
//
