MassBank Record: SM845102



 Clopyralid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: SM845102
RECORD_TITLE: Clopyralid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 8451

CH$NAME: Clopyralid CH$NAME: 3,6-Dichloropicolinic acid CH$NAME: 3,6-dichloropyridine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H3Cl2NO2 CH$EXACT_MASS: 190.95408 CH$SMILES: OC(=O)c1nc(Cl)ccc1Cl CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.478 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 189.982 MS$FOCUSED_ION: PRECURSOR_M/Z 191.9614 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-0900000000-8571ac5f05d72a61bfb5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.9841 C3H2Cl+ 1 72.984 1.49 74.0153 C6H2+ 1 74.0151 2.09 75.0232 C6H3+ 1 75.0229 3.38 84.984 C4H2Cl+ 1 84.984 0.35 108.9841 C6H2Cl+ 1 108.984 0.94 109.9791 C5HClN+ 1 109.9792 -0.57 117.9457 Cl2H2NO2+ 1 117.9457 -0.35 127.9897 C5H3ClNO+ 1 127.9898 -0.65 136.9669 C6ClNO+ 1 136.9663 4.59 139.0057 C6H4ClN2+ 1 139.0058 -0.09 145.9558 C5H2Cl2N+ 1 145.9559 -0.84 159.9459 C4Cl2N3+ 1 159.9464 -2.84 163.9663 C5H4Cl2NO+ 1 163.9664 -0.8 173.951 C6H2Cl2NO+ 1 173.9508 1.2 177.9563 C4H2Cl2N3O+ 1 177.9569 -3.51 191.9613 C6H4Cl2NO2+ 1 191.9614 -0.12 193.9653 C5H4Cl2N2O2+ 1 193.9644 4.5 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 72.9841 4636.4 2 74.0153 4691.2 2 75.0232 3564.9 1 84.984 4905.9 2 108.9841 4334.5 2 109.9791 5682.2 2 117.9457 5703.9 2 127.9897 22871.4 11 136.9669 3295.1 1 139.0057 14334 7 145.9558 61492.7 31 159.9459 19767.2 10 163.9663 720453.2 365 173.951 31806.2 16 177.9563 61837.2 31 191.9613 1967439.4 999 193.9653 3299.4 1 //