ACCESSION: MSBNK-Eawag-EQ00294606
RECORD_TITLE: Triclopyr; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-0bt9-1900000000-796b3c5b45b34a14ec6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.35
  62.9632 CClO+ 1 62.9632 -0.49
  72.9839 C3H2Cl+ 1 72.984 -1.38
  75.0103 C5HN+ 1 75.0104 -0.85
  83.9761 C4HCl+ 1 83.9761 -0.37
  84.9839 C4H2Cl+ 1 84.984 -0.15
  97.9792 C4HClN+ 1 97.9792 -0.51
  106.945 C3HCl2+ 1 106.945 -0.23
  108.9714 C5ClN+ 1 108.9714 -0.15
  109.9792 C5HClN+ 1 109.9792 -0.1
  118.945 C4HCl2+ 1 118.945 -0.13
  127.9897 C5H3ClNO+ 1 127.9898 -0.28
  133.9558 C4H2Cl2N+ 1 133.9559 -0.93
  145.9559 C5H2Cl2N+ 1 145.9559 -0.2
  146.0002 C5H5ClNO2+ 1 146.0003 -0.95
  146.9637 C5H3Cl2N+ 1 146.9637 -0.28
  161.9507 C5H2Cl2NO+ 1 161.9508 -0.77
  163.9663 C5H4Cl2NO+ 1 163.9664 -0.73
  179.9168 C5HCl3N+ 1 179.9169 -0.71
  179.9609 C5H4Cl2NO2+ 1 179.9614 -2.33
  181.9327 C5H3Cl3N+ 1 181.9326 0.84
  197.9274 C5H3Cl3NO+ 1 197.9275 -0.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.9792 58310.9 169
  62.9632 87007.1 253
  72.9839 18639.9 54
  75.0103 10207.7 29
  83.9761 8443.2 24
  84.9839 38070.9 110
  97.9792 23442.1 68
  106.945 228778.1 665
  108.9714 33202.9 96
  109.9792 343316.1 999
  118.945 127455.6 370
  127.9897 60912.3 177
  133.9558 45066.9 131
  145.9559 126084.9 366
  146.0002 13513.1 39
  146.9637 8047.3 23
  161.9507 136512.5 397
  163.9663 194194.9 565
  179.9168 140107.5 407
  179.9609 29962.9 87
  181.9327 4910.9 14
  197.9274 115384.7 335
//
