ACCESSION: MSBNK-Eawag-EQ00294609
RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 180%; 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 2946
CH$NAME: Triclopyr
CH$NAME: 2-(3,5,6-trichloropyridin-2-yl)oxyacetic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H4Cl3NO3
CH$EXACT_MASS: 254.925676
CH$SMILES: OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=N1
CH$IUPAC: InChI=1S/C7H4Cl3NO3/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13/h1H,2H2,(H,12,13)
CH$LINK: CAS 55335-06-3
CH$LINK: CHEBI 9682
CH$LINK: KEGG C11032
CH$LINK: PUBCHEM CID:41428
CH$LINK: INCHIKEY REEQLXCGVXDJSQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 37801
AC$INSTRUMENT: Q Exactive Plus
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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280
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 9.064 min
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 255.933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4419539.74
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: splash10-0a4i-9700000000-d623f3b464e463e954aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.08
  62.9632 CClO+ 1 62.9632 0.05
  70.9683 C3Cl+ 1 70.9683 -0.05
  72.9841 C3H2Cl+ 1 72.984 1.45
  75.0103 C5HN+ 1 75.0104 -0.24
  76.0181 C5H2N+ 1 76.0182 -0.69
  83.9762 C4HCl+ 1 83.9761 0.54
  84.984 C4H2Cl+ 1 84.984 0.12
  97.9792 C4HClN+ 1 97.9792 -0.28
  106.945 C3HCl2+ 1 106.945 0.42
  108.9714 C5ClN+ 1 108.9714 0.41
  109.9792 C5HClN+ 1 109.9792 0.24
  117.9371 C4Cl2+ 1 117.9372 -0.88
  118.9451 C4HCl2+ 1 118.945 1.02
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9792 161509.4 419
  62.9632 69266.6 180
  70.9683 11369 29
  72.9841 13721.7 35
  75.0103 277464.1 721
  76.0181 29980.4 77
  83.9762 221894.2 576
  84.984 18748.6 48
  97.9792 22929.5 59
  106.945 168186.3 437
  108.9714 384248.3 999
  109.9792 107986.6 280
  117.9371 28310.6 73
  118.9451 17009.3 44
//
