ACCESSION: MSBNK-Eawag-EQ00354507
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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: splash10-0ar3-9400000000-9aef956b0eaac2fc1f43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.28
  53.0387 C4H5+ 1 53.0386 1.53
  55.0179 C3H3O+ 1 55.0178 1.66
  57.0136 C3H2F+ 1 57.0135 1.51
  63.0228 C5H3+ 1 63.0229 -1.45
  64.0306 C5H4+ 1 64.0308 -1.76
  65.0385 C5H5+ 1 65.0386 -1.6
  66.0464 C5H6+ 1 66.0464 -0.62
  74.015 C6H2+ 1 74.0151 -1.29
  75.0228 C6H3+ 1 75.0229 -1.75
  76.0309 C6H4+ 1 76.0308 2.42
  77.0384 C6H5+ 1 77.0386 -1.84
  81.0334 C5H5O+ 1 81.0335 -1.15
  84.9841 C4H2Cl+ 1 84.984 1.4
  90.0337 C6H4N+ 1 90.0338 -1.41
  91.0541 C7H7+ 1 91.0542 -1.26
  92.0255 C6H4O+ 1 92.0257 -2.3
  94.0414 C6H6O+ 2 94.0413 0.58
  95.0489 C6H7O+ 1 95.0491 -2.16
  102.0464 C8H6+ 1 102.0464 0.19
  103.0543 C8H7+ 1 103.0542 0.69
  109.9791 C5HClN+ 1 109.9792 -0.85
  119.0491 C8H7O+ 2 119.0491 -0.25
  128.0493 C9H6N+ 1 128.0495 -1.31
  129.9852 C5H2ClFN+ 1 129.9854 -1.59
  132.0365 C9H5F+ 1 132.037 -3.87
  133.0325 C8H4FN+ 1 133.0322 2.29
  139.0415 C10H5N+ 1 139.0417 -1.39
  147.9957 C8HFO2+ 2 147.9955 1.24
  148.0558 C9H7FN+ 1 148.0557 0.62
  149.0395 C9H6FO+ 2 149.0397 -1.45
  158.0396 C10H5FN+ 1 158.0401 -2.57
  159.0477 C10H6FN+ 1 159.0479 -1.18
  184.0557 C12H7FN+ 1 184.0557 -0.2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0229 726610.4 100
  53.0387 500499.9 69
  55.0179 249066 34
  57.0136 472113.2 65
  63.0228 2939292 405
  64.0306 1164065.8 160
  65.0385 7239889 999
  66.0464 228866.4 31
  74.015 281626.4 38
  75.0228 3454306.8 476
  76.0309 433821.5 59
  77.0384 1765559 243
  81.0334 1077351.1 148
  84.9841 247879.7 34
  90.0337 329467.9 45
  91.0541 6771632 934
  92.0255 1074845.4 148
  94.0414 466346.2 64
  95.0489 1420246.9 195
  102.0464 506226.9 69
  103.0543 446982 61
  109.9791 2400158.5 331
  119.0491 204524 28
  128.0493 681188.8 93
  129.9852 1224007.9 168
  132.0365 1158066.2 159
  133.0325 232810.8 32
  139.0415 535638.1 73
  147.9957 1782546.8 245
  148.0558 228438 31
  149.0395 1314746.9 181
  158.0396 2263463 312
  159.0477 2943582.8 406
  184.0557 309995.8 42
//
