MassBank Record: MSBNK-Athens_Univ-AU232657
ACCESSION: MSBNK-Athens_Univ-AU232657
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2326
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$EXACT_MASS: 342.0326684
CH$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$LINK: CHEMSPIDER
184713
CH$LINK: COMPTOX
DTXSID6034392
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.451 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 341.024
MS$FOCUSED_ION: PRECURSOR_M/Z 341.0254
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0006-0009000000-ae1117e6730ded1a459f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
228.0189 C13H7ClNO- 2 228.0222 -14.23
341.0241 C18H11Cl2N2O- 1 341.0254 -3.77
342.0263 C17[13]CH11Cl2N2O- 1 342.0282 -5.59
343.0217 C18H11Cl[37]ClN2O- 1 343.0219 -0.44
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
228.0189 868 57
341.0241 15204 999
342.0263 2808 184
343.0217 9040 593
//
system version 2.2.7-hotfix1