MassBank Record: UF406003



 Boscalid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF406003
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4060

CH$NAME: Boscalid CH$NAME: 2-Chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H12Cl2N2O CH$EXACT_MASS: 342.0327 CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) CH$LINK: CAS 54494-12-1 CH$LINK: CHEBI 81822 CH$LINK: KEGG C18547 CH$LINK: PUBCHEM CID:213013 CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 184713
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.426 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 334.1046 MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 MS$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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0009000000-37ae5e1cbd00df1f4a16 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 111.9948 C5H3ClN+ 2 111.9949 -0.5 139.9898 C6H3ClNO+ 2 139.9898 -0.05 271.0868 C18H11N2O+ 1 271.0866 0.63 272.0934 C18H12N2O+ 1 272.0944 -3.58 307.0632 C18H12ClN2O+ 1 307.0633 -0.1 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 111.9948 14123.9 3 139.9898 210091.8 55 271.0868 4980.8 1 272.0934 8861.8 2 307.0632 3790501.8 999 //