ACCESSION: MSBNK-Eawag-EQ00294608
RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-7900000000-acbdac772501cc13f1e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.05
  62.9632 CClO+ 1 62.9632 -0.19
  72.9839 C3H2Cl+ 1 72.984 -0.64
  75.0103 C5HN+ 1 75.0104 -0.55
  76.0182 C5H2N+ 1 76.0182 0.51
  82.945 CHCl2+ 1 82.945 -0.24
  83.9762 C4HCl+ 1 83.9761 0.36
  84.9839 C4H2Cl+ 1 84.984 -0.69
  97.9793 C4HClN+ 1 97.9792 0.66
  106.945 C3HCl2+ 1 106.945 -0.01
  108.9714 C5ClN+ 1 108.9714 0.2
  109.9792 C5HClN+ 1 109.9792 0.11
  117.9372 C4Cl2+ 1 117.9372 0.54
  118.945 C4HCl2+ 1 118.945 -0.13
  127.9896 C5H3ClNO+ 1 127.9898 -1.41
  161.9506 C5H2Cl2NO+ 1 161.9508 -1.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9792 189073.9 467
  62.9632 64681.4 159
  72.9839 13348.1 33
  75.0103 223303.3 552
  76.0182 24429.5 60
  82.945 7036.7 17
  83.9762 207989.9 514
  84.9839 29399.1 72
  97.9793 23118.4 57
  106.945 219382.8 542
  108.9714 403986.2 999
  109.9792 229478.9 567
  117.9372 25433.1 62
  118.945 73632.9 182
  127.9896 16419.4 40
  161.9506 21407.2 52
//
