ACCESSION: MSBNK-Eawag-EQ00354503
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3545
CH$NAME: Clodinafop-propargyl
CH$NAME: 2-(4-((5-Chloro-3-fluoro-2-pyridinyl)oxy)phenoxy)propanoic acid 2-propyn-1-yl ester
CH$NAME: prop-2-ynyl 2-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenoxy]propanoate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H13ClFNO4
CH$EXACT_MASS: 349.0517138
CH$SMILES: CC(C(=O)OCC#C)OC1=CC=C(C=C1)OC2=NC=C(C=C2F)Cl
CH$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
CH$LINK: CAS 105512-06-9
CH$LINK: PUBCHEM CID:6916151
CH$LINK: INCHIKEY JBDHZKLJNAIJNC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5291880
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-378
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.935 min
MS$FOCUSED_ION: BASE_PEAK 350.0585
MS$FOCUSED_ION: PRECURSOR_M/Z 350.059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00ko-5190000000-b26bbcfe342c1bfd12ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.84
  92.062 C7H8+ 1 92.0621 -0.98
  119.049 C8H7O+ 2 119.0491 -0.77
  120.0567 C8H8O+ 1 120.057 -2.17
  121.0283 C7H5O2+ 2 121.0284 -0.71
  121.0645 C8H9O+ 1 121.0648 -2.61
  131.0486 C9H7O+ 2 131.0491 -3.92
  147.9961 C5H4ClFNO+ 2 147.996 0.93
  182.0164 C12H3FO+ 2 182.0162 0.86
  202.0661 C12H9FNO+ 1 202.0663 -0.62
  203.0737 C12H10FNO+ 2 203.0741 -1.86
  210.0475 C14H7FO+ 2 210.0475 -0.06
  222.0111 C14H3FO2+ 4 222.0112 -0.22
  231.0687 C13H10FNO2+ 2 231.069 -1.52
  238.007 C11H6ClFNO2+ 2 238.0066 1.88
  238.0421 C15H7FO2+ 3 238.0425 -1.3
  239.0138 C11H7ClFNO2+ 4 239.0144 -2.5
  266.0375 C16H7FO3+ 3 266.0374 0.52
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0541 27815124 999
  92.062 477725.9 17
  119.049 3949403.8 141
  120.0567 1940763.9 69
  121.0283 1133575.5 40
  121.0645 879706.2 31
  131.0486 923857.4 33
  147.9961 1200390.5 43
  182.0164 374631.2 13
  202.0661 502223.9 18
  203.0737 825512.8 29
  210.0475 1367220.1 49
  222.0111 6437719 231
  231.0687 650549.5 23
  238.007 2582686.2 92
  238.0421 15077543 541
  239.0138 3899636.2 140
  266.0375 15637206 561
//
