ACCESSION: MSBNK-Eawag-EQ00354504
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-006x-9370000000-15e3f8a6b3b462a00e81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.05
  65.0385 C5H5+ 1 65.0386 -1.6
  91.0541 C7H7+ 1 91.0542 -1.76
  92.0619 C7H8+ 1 92.0621 -1.97
  109.0648 C7H9O+ 2 109.0648 0.28
  119.0491 C8H7O+ 2 119.0491 -0.25
  120.0567 C8H8O+ 1 120.057 -2.24
  121.0285 C7H5O2+ 2 121.0284 0.48
  121.0649 C8H9O+ 2 121.0648 0.92
  131.049 C9H7O+ 1 131.0491 -1.36
  147.9956 C8HFO2+ 2 147.9955 0.72
  176.0503 C13H6N+ 2 176.0495 4.62
  182.0159 C12H3FO+ 3 182.0162 -1.74
  185.0631 C12H8FN+ 1 185.0635 -2.39
  187.0421 C11H6FNO+ 2 187.0428 -3.8
  194.0163 C13H3FO+ 2 194.0162 0.39
  202.0659 C12H9FNO+ 2 202.0663 -1.91
  222.0112 C14H3FO2+ 3 222.0112 0.19
  238.0064 C11H6ClFNO2+ 3 238.0066 -0.88
  238.0426 C15H7FO2+ 3 238.0425 0.49
  239.0139 C11H7ClFNO2+ 4 239.0144 -1.99
  266.0375 C16H7FO3+ 3 266.0374 0.29
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0178 375806.9 15
  65.0385 944883.9 38
  91.0541 24716448 999
  92.0619 931540.8 37
  109.0648 342383.4 13
  119.0491 2180144 88
  120.0567 1891365 76
  121.0285 627574.4 25
  121.0649 702401.4 28
  131.049 975579.1 39
  147.9956 1220002.5 49
  176.0503 1323680.9 53
  182.0159 581247.9 23
  185.0631 415709.1 16
  187.0421 549865.3 22
  194.0163 359413.3 14
  202.0659 384914.8 15
  222.0112 13864692 560
  238.0064 3893519.8 157
  238.0426 3186277 128
  239.0139 1323071.5 53
  266.0375 943316.8 38
//
