ACCESSION: MSBNK-Eawag-EQ00354506
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-052f-9610000000-ddb63fc0501f8e36e659
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.06
  55.0179 C3H3O+ 1 55.0178 0.55
  63.0228 C5H3+ 1 63.0229 -1.51
  64.0307 C5H4+ 1 64.0308 -0.81
  65.0385 C5H5+ 1 65.0386 -1.36
  75.0229 C6H3+ 1 75.0229 -0.93
  77.0385 C6H5+ 1 77.0386 -0.75
  81.0335 C5H5O+ 1 81.0335 0.45
  90.0336 C6H4N+ 1 90.0338 -2.51
  91.0541 C7H7+ 1 91.0542 -1.34
  92.0256 C6H4O+ 1 92.0257 -1.14
  92.0619 C7H8+ 1 92.0621 -2.14
  94.0413 C6H6O+ 2 94.0413 0.34
  95.0492 C6H7O+ 2 95.0491 0.81
  102.0464 C8H6+ 1 102.0464 -0.33
  103.0544 C8H7+ 1 103.0542 1.43
  109.9792 C5HClN+ 1 109.9792 0.33
  129.9853 C5H2ClFN+ 1 129.9854 -0.65
  131.0491 C9H7O+ 2 131.0491 -0.66
  132.0369 C9H5F+ 1 132.037 -0.87
  147.9958 C5H4ClFNO+ 2 147.996 -1.13
  158.0397 C10H5FN+ 1 158.0401 -1.99
  159.0476 C10H6FN+ 1 159.0479 -1.56
  167.0056 C9H5ClF+ 1 167.0058 -1.43
  169.0093 C8H5ClFN+ 1 169.0089 2.45
  176.0503 C13H6N+ 2 176.0495 4.88
  182.0162 C12H3FO+ 2 182.0162 -0.4
  185.0635 C12H8FN+ 1 185.0635 -0.17
  187.0427 C11H6FNO+ 1 187.0428 -0.54
  222.0112 C14H3FO2+ 3 222.0112 0.26
  238.0061 C11H6ClFNO2+ 3 238.0066 -1.78
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0385 277366.7 17
  55.0179 399318.2 25
  63.0228 822633.4 53
  64.0307 496801.3 32
  65.0385 5521981 357
  75.0229 1851370.4 119
  77.0385 1002748.8 64
  81.0335 317768.1 20
  90.0336 341382.2 22
  91.0541 15414995 999
  92.0256 1585339.4 102
  92.0619 663128.5 42
  94.0413 517686.7 33
  95.0492 661566.6 42
  102.0464 312251 20
  103.0544 597875.4 38
  109.9792 475058.8 30
  129.9853 1052068.5 68
  131.0491 662343.2 42
  132.0369 379470.8 24
  147.9958 2802352.5 181
  158.0397 1924398 124
  159.0476 6562952 425
  167.0056 564302.1 36
  169.0093 272647.6 17
  176.0503 2714229.8 175
  182.0162 447974.3 29
  185.0635 300292.5 19
  187.0427 1647777.9 106
  222.0112 3612526.2 234
  238.0061 2500909.2 162
//
