ACCESSION: MSBNK-LCSB-LU131501
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 15; 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 9546
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9545
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 12986932.5
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: splash10-0gb9-0096000000-27c3619668a05f94c209
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 2 91.0542 1.34
111.044 C6H7O2+ 3 111.0441 -0.59
112.0517 C6H8O2+ 3 112.0519 -1.23
129.9858 C5H2ClFN+ 1 129.9854 2.58
131.0491 C9H7O+ 5 131.0491 -0.15
157.0647 C11H9O+ 5 157.0648 -0.82
158.0722 C11H10O+ 4 158.0726 -2.44
204.0782 C12H12O3+ 3 204.0781 0.53
238.0068 C11H6ClFNO2+ 5 238.0066 0.8
238.043 C12H10ClFNO+ 4 238.0429 0.25
239.0137 C14H4FO3+ 6 239.0139 -0.91
240.0223 C11H8ClFNO2+ 5 240.0222 0.33
252.0234 C12H8ClFNO2+ 3 252.0222 4.69
266.0378 C13H10ClFNO2+ 4 266.0379 -0.22
276.0225 C14H8ClFNO2+ 4 276.0222 0.95
277.0301 C14H9ClFNO2+ 4 277.03 0.14
278.0378 C14H10ClFNO2+ 4 278.0379 -0.34
292.0172 C14H8ClFNO3+ 3 292.0171 0.42
294.0328 C14H10ClFNO3+ 3 294.0328 0.03
304.0535 C16H12ClFNO2+ 2 304.0535 0.11
311.0356 C14H11ClFNO4+ 2 311.0355 0.2
350.059 C17H14ClFNO4+ 1 350.059 0
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
91.0543 14881.4 3
111.044 7934 1
112.0517 7372.8 1
129.9858 4974.3 1
131.0491 18856.9 3
157.0647 10690.2 2
158.0722 7641.3 1
204.0782 22938.1 4
238.0068 32354.1 6
238.043 21831.9 4
239.0137 12851.4 2
240.0223 7738.6 1
252.0234 8925.2 1
266.0378 4940037.5 999
276.0225 27783.6 5
277.0301 109933 22
278.0378 36403.2 7
292.0172 22399.3 4
294.0328 75224.4 15
304.0535 71488.5 14
311.0356 27403.3 5
350.059 4008471.8 810
//
