ACCESSION: MSBNK-Eawag-EQ00294607
RECORD_TITLE: Triclopyr; 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 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 120 % (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-3900000000-766a00a4c1f87ed70e49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.17
  62.9632 CClO+ 1 62.9632 -0.43
  75.0103 C5HN+ 1 75.0104 -0.45
  76.0181 C5H2N+ 1 76.0182 -1.09
  83.9761 C4HCl+ 1 83.9761 -0.1
  84.984 C4H2Cl+ 1 84.984 0.21
  97.9791 C4HClN+ 1 97.9792 -1.06
  106.945 C3HCl2+ 1 106.945 -0.15
  108.9714 C5ClN+ 1 108.9714 0.2
  109.9792 C5HClN+ 1 109.9792 0.04
  117.9373 C4Cl2+ 1 117.9372 1.25
  118.945 C4HCl2+ 1 118.945 -0.13
  127.9896 C5H3ClNO+ 1 127.9898 -1
  133.9558 C4H2Cl2N+ 1 133.9559 -0.47
  143.9404 C5Cl2N+ 1 143.9402 0.91
  144.9481 C5HCl2N+ 1 144.9481 0.61
  145.9557 C5H2Cl2N+ 1 145.9559 -0.94
  152.906 C4Cl3+ 1 152.906 -0.23
  161.9507 C5H2Cl2NO+ 1 161.9508 -0.39
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.82
  179.9165 C5HCl3N+ 1 179.9169 -2.15
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.9792 160126.1 443
  62.9632 75513.3 209
  75.0103 100054.7 277
  76.0181 9370.3 25
  83.9761 96669.4 268
  84.984 44907.9 124
  97.9791 24379.1 67
  106.945 252309.2 699
  108.9714 255465.7 708
  109.9792 360289.3 999
  117.9373 12660.6 35
  118.945 184675 512
  127.9896 39768.6 110
  133.9558 15331.7 42
  143.9404 15622.3 43
  144.9481 10851 30
  145.9557 18229.2 50
  152.906 10182.6 28
  161.9507 96398 267
  163.9663 15676.8 43
  179.9165 16892.1 46
//
