ACCESSION: MSBNK-Eawag-EQ00351601
RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-0006-0900000000-21fd12a5ec4cc0989f2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  163.9663 C5H4Cl2NO+ 1 163.9664 -1.01
  173.9508 C6H2Cl2NO+ 1 173.9508 0.16
  191.9613 C6H4Cl2NO2+ 1 191.9614 -0.39
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  163.9663 1268417.5 50
  173.9508 945112.3 37
  191.9613 24871954 999
//