ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID9029221
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
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 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
//
