ACCESSION: MSBNK-Eawag-EQ00351605
RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-03di-0900000000-7e550c11d4123fbba410
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 0.45
  72.984 C3H2Cl+ 1 72.984 0.19
  84.984 C4H2Cl+ 1 84.984 0.12
  99.9949 C4H3ClN+ 1 99.9949 0.44
  109.9793 C5HClN+ 1 109.9792 0.73
  127.9898 C5H3ClNO+ 1 127.9898 0.31
  145.956 C5H2Cl2N+ 1 145.9559 0.63
  163.9664 C5H4Cl2NO+ 1 163.9664 0.02
  191.9612 C6H4Cl2NO2+ 1 191.9614 -1.03
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.9792 191928.9 15
  72.984 248910.6 19
  84.984 486282.7 38
  99.9949 237668.2 18
  109.9793 5688533.5 448
  127.9898 1322494.1 104
  145.956 6203782 488
  163.9664 12680538 999
  191.9612 334437.1 26
//
