ACCESSION: MSBNK-Eawag-EQ00351606
RECORD_TITLE: Clopyralid; 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 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 90 % (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: splash10-0a4i-1900000000-6c7b9a0fef2647862ce8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.38
  72.984 C3H2Cl+ 1 72.984 0.51
  75.0104 C5HN+ 1 75.0104 0.16
  84.984 C4H2Cl+ 1 84.984 0.84
  92.0131 C5H2NO+ 1 92.0131 -0.04
  99.9949 C4H3ClN+ 1 99.9949 0.59
  109.9793 C5HClN+ 1 109.9792 0.73
  118.945 C4HCl2+ 1 118.945 -0.07
  127.9899 C5H3ClNO+ 1 127.9898 0.67
  145.956 C5H2Cl2N+ 1 145.9559 0.84
  163.9665 C5H4Cl2NO+ 1 163.9664 0.3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.9792 746215.4 61
  72.984 437715.7 35
  75.0104 409053.8 33
  84.984 946510.5 77
  92.0131 208482.6 17
  99.9949 390995.5 32
  109.9793 12191465 999
  118.945 154608.2 12
  127.9899 2148123.8 176
  145.956 5753317 471
  163.9665 5871479 481
//
