ACCESSION: MSBNK-Eawag-EQ00351608
RECORD_TITLE: Clopyralid; 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 3516
CH$NAME: Clopyralid
CH$NAME: 3,6-dichloropyridine-2-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H3Cl2NO2
CH$EXACT_MASS: 190.9540837
CH$SMILES: OC(=O)C1=C(Cl)C=CC(Cl)=N1
CH$IUPAC: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)
CH$LINK: CAS 1702-17-6
CH$LINK: CHEBI 62961
CH$LINK: KEGG C18779
CH$LINK: PUBCHEM CID:15553
CH$LINK: INCHIKEY HUBANNPOLNYSAD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 14797
AC$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 50-215
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 3.094 min
MS$FOCUSED_ION: BASE_PEAK 191.9615
MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68969664.06
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: splash10-056r-9600000000-2e4a5a53ff8653f9dce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.57
  75.0104 C5HN+ 1 75.0104 0.06
  76.0182 C5H2N+ 1 76.0182 0.41
  83.9762 C4HCl+ 1 83.9761 0.81
  84.984 C4H2Cl+ 1 84.984 0.39
  99.9948 C4H3ClN+ 1 99.9949 -1.01
  109.9793 C5HClN+ 1 109.9792 0.66
  118.945 C4HCl2+ 1 118.945 0.45
  127.9899 C5H3ClNO+ 1 127.9898 0.73
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.9792 3618358 344
  75.0104 10478181 999
  76.0182 395187.2 37
  83.9762 1934916.6 184
  84.984 600975.8 57
  99.9948 132326.2 12
  109.9793 10292499 981
  118.945 696713.2 66
  127.9899 750017.1 71
//
