ACCESSION: MSBNK-Eawag-EQ00294604
RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-03dj-0900000000-ce2aa7990a7934b622f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9632 CClO+ 1 62.9632 -0.13
  106.945 C3HCl2+ 1 106.945 0.06
  109.9793 C5HClN+ 1 109.9792 0.59
  127.9897 C5H3ClNO+ 1 127.9898 -0.46
  133.9558 C4H2Cl2N+ 1 133.9559 -0.81
  145.956 C5H2Cl2N+ 1 145.9559 0.53
  146.0006 C5H5ClNO2+ 1 146.0003 1.87
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.73
  179.9168 C5HCl3N+ 1 179.9169 -0.37
  179.9612 C5H4Cl2NO2+ 1 179.9614 -1.15
  181.9325 C5H3Cl3N+ 1 181.9326 -0.58
  197.9274 C5H3Cl3NO+ 1 197.9275 -0.5
  209.9273 C6H3Cl3NO+ 1 209.9275 -0.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.9632 108303.8 150
  106.945 29088.1 40
  109.9793 42031 58
  127.9897 11118.6 15
  133.9558 26101.2 36
  145.956 66564.7 92
  146.0006 28804.4 40
  163.9663 718382.1 999
  179.9168 75789.1 105
  179.9612 80836.5 112
  181.9325 219709.1 305
  197.9274 426453.3 593
  209.9273 53781.7 74
//
