ACCESSION: MSBNK-LCSB-LU131502
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 30; 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 9535
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9533
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12329365.375
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: splash10-014i-1090000000-e40ced2995508273bc6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 2 55.0178 0.19
65.0386 C5H5+ 1 65.0386 0.84
91.0542 C7H7+ 2 91.0542 0
92.062 C7H8+ 2 92.0621 -0.39
102.0464 C8H6+ 2 102.0464 0.46
103.0542 C8H7+ 2 103.0542 0.19
111.044 C6H7O2+ 3 111.0441 -0.66
112.0517 C6H8O2+ 3 112.0519 -1.36
119.0492 C8H7O+ 4 119.0491 0.22
120.057 C8H8O+ 4 120.057 0.06
121.0284 C7H5O2+ 4 121.0284 -0.16
121.0648 C8H9O+ 4 121.0648 0.03
123.044 C7H7O2+ 4 123.0441 -0.34
129.0697 C10H9+ 3 129.0699 -1.09
130.0413 C9H6O+ 5 130.0413 0.18
131.0492 C9H7O+ 5 131.0491 0.32
132.057 C9H8O+ 5 132.057 0.11
147.0441 C3H11ClFNO2+ 4 147.0457 -10.96
147.9959 C5H4ClFNO+ 4 147.996 -0.42
157.0648 C11H9O+ 5 157.0648 0.15
158.0167 C7H6ClFN+ 3 158.0167 -0.17
158.0726 C11H10O+ 4 158.0726 -0.31
203.0739 C15H9N+ 3 203.073 4.59
204.0781 C12H12O3+ 3 204.0781 -0.14
210.048 C11H10ClFN+ 4 210.048 -0.03
214.066 C13H9FNO+ 5 214.0663 -1.2
222.0116 C11H6ClFNO+ 5 222.0116 -0.02
224.0273 C11H8ClFNO+ 5 224.0273 0.1
230.0609 C13H9FNO2+ 4 230.0612 -1.33
231.0688 C13H10FNO2+ 3 231.069 -0.9
238.0069 C11H6ClFNO2+ 5 238.0066 1.57
238.0429 C12H10ClFNO+ 4 238.0429 -0.07
239.0143 C11H7ClFNO2+ 5 239.0144 -0.52
240.0223 C11H8ClFNO2+ 5 240.0222 0.52
248.027 C16H5FO2+ 5 248.0268 0.64
249.0356 C13H9ClFNO+ 4 249.0351 1.89
252.0224 C12H8ClFNO2+ 3 252.0222 0.88
260.0281 C14H8ClFNO+ 4 260.0273 3.26
266.0378 C13H10ClFNO2+ 4 266.0379 -0.33
268.0766 C16H11FNO2+ 2 268.0768 -0.89
269.0842 C16H12FNO2+ 2 269.0847 -1.6
276.022 C14H8ClFNO2+ 4 276.0222 -0.59
277.0299 C14H9ClFNO2+ 4 277.03 -0.41
278.0379 C14H10ClFNO2+ 4 278.0379 -0.01
292.0174 C14H8ClFNO3+ 3 292.0171 0.94
294.0327 C14H10ClFNO3+ 3 294.0328 -0.18
304.0536 C16H12ClFNO2+ 2 304.0535 0.42
311.0354 C14H11ClFNO4+ 2 311.0355 -0.29
350.059 C17H14ClFNO4+ 1 350.059 0.09
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
55.0179 13354.1 2
65.0386 10168.6 1
91.0542 1600969 281
92.062 6045.1 1
102.0464 7572.5 1
103.0542 10822.8 1
111.044 10434.3 1
112.0517 13512.3 2
119.0492 316845.7 55
120.057 50898.3 8
121.0284 109109.1 19
121.0648 35085 6
123.044 5797.2 1
129.0697 33202.7 5
130.0413 14999.1 2
131.0492 101828.9 17
132.057 29906.3 5
147.0441 14586.7 2
147.9959 72229.6 12
157.0648 19255.6 3
158.0167 13063.7 2
158.0726 26063 4
203.0739 18633.6 3
204.0781 18549.6 3
210.048 65820.4 11
214.066 6112.9 1
222.0116 118759 20
224.0273 5804.2 1
230.0609 16569 2
231.0688 33435.4 5
238.0069 101971.4 17
238.0429 1408284.6 247
239.0143 212091.2 37
240.0223 37128.7 6
248.027 16360.1 2
249.0356 5817.4 1
252.0224 19956.8 3
260.0281 17793 3
266.0378 5677858.5 999
268.0766 7077.1 1
269.0842 6467.6 1
276.022 85448.3 15
277.0299 85617 15
278.0379 28141.5 4
292.0174 7145.2 1
294.0327 24394.8 4
304.0536 21808 3
311.0354 82875 14
350.059 49270.7 8
//
