ACCESSION: MSBNK-Eawag-EQ00354505
RECORD_TITLE: Clodinafop-propargyl; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-9640000000-faa1e2f33cc189086cea
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.53
  65.0385 C5H5+ 1 65.0386 -1.6
  75.0228 C6H3+ 1 75.0229 -1.14
  77.0386 C6H5+ 1 77.0386 -0.26
  91.054 C7H7+ 1 91.0542 -2.01
  92.0256 C6H4O+ 1 92.0257 -0.64
  92.0618 C7H8+ 1 92.0621 -2.64
  93.0696 C7H9+ 1 93.0699 -3.27
  94.041 C6H6O+ 1 94.0413 -3.07
  102.0463 C8H6+ 1 102.0464 -1.31
  103.0541 C8H7+ 1 103.0542 -1.31
  109.028 C6H5O2+ 1 109.0284 -3.42
  119.0488 C8H7O+ 1 119.0491 -2.88
  120.0568 C8H8O+ 1 120.057 -1.54
  121.0281 C7H5O2+ 1 121.0284 -2.42
  121.0648 C8H9O+ 2 121.0648 0.1
  128.0618 C10H8+ 1 128.0621 -1.69
  129.9852 C5H2ClFN+ 1 129.9854 -1.82
  131.0486 C9H7O+ 2 131.0491 -4.27
  147.9955 C8HFO2+ 3 147.9955 -0.11
  158.0395 C10H5FN+ 1 158.0401 -3.53
  159.0474 C10H6FN+ 1 159.0479 -2.71
  167.0057 C9H5ClF+ 1 167.0058 -1.06
  169.0088 C8H5ClFN+ 2 169.0089 -0.71
  176.05 C13H6N+ 2 176.0495 2.89
  182.0165 C12H3FO+ 2 182.0162 1.19
  185.0627 C12H8FN+ 1 185.0635 -4.62
  187.0422 C11H6FNO+ 2 187.0428 -2.99
  222.0111 C14H3FO2+ 4 222.0112 -0.42
  238.0062 C11H6ClFNO2+ 3 238.0066 -1.58
  276.0228 C14H8ClFNO2+ 2 276.0222 2.06
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0178 497656.1 24
  65.0385 2594295.5 129
  75.0228 684957.6 34
  77.0386 385832.6 19
  91.054 20089006 999
  92.0256 836482.1 41
  92.0618 1132338.4 56
  93.0696 337964.8 16
  94.041 296727.6 14
  102.0463 300496.6 14
  103.0541 626426.4 31
  109.028 476934.2 23
  119.0488 882136.5 43
  120.0568 833902.2 41
  121.0281 299372.1 14
  121.0648 506763.8 25
  128.0618 299820.3 14
  129.9852 470720.9 23
  131.0486 716511.2 35
  147.9955 2511346.8 124
  158.0395 709914.1 35
  159.0474 4350848 216
  167.0057 427872.3 21
  169.0088 285606.8 14
  176.05 2720720 135
  182.0165 498571.9 24
  185.0627 381916.9 18
  187.0422 1896916.2 94
  222.0111 9458616 470
  238.0062 3657381.5 181
  276.0228 400351.9 19
//
