ACCESSION: MSBNK-Eawag-EQ00293803
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 45%; 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 2938
CH$NAME: Boscalid
CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H12Cl2N2O
CH$EXACT_MASS: 342.0326684
CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
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: 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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370
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 9.173 min
MS$FOCUSED_ION: BASE_PEAK 343.0403
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 188620855.64
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: splash10-0ab9-0498000000-54291814a4f36e1ec59c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0444 C5H6NO+ 1 96.0444 -0.02
  112.0393 C2H9ClN2O+ 1 112.0398 -4.31
  114.0106 C5H5ClN+ 1 114.0105 1.03
  130.0056 C5H5ClNO+ 2 130.0054 1.34
  139.9898 C6H3ClNO+ 2 139.9898 0.22
  243.0919 C17H11N2+ 1 243.0917 0.77
  254.0843 C18H10N2+ 1 254.0838 1.87
  271.0865 C18H11N2O+ 1 271.0866 -0.43
  272.0943 C18H12N2O+ 1 272.0944 -0.36
  289.0526 C18H10ClN2+ 1 289.0527 -0.26
  307.0632 C18H12ClN2O+ 1 307.0633 -0.18
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  96.0444 2339034.2 57
  112.0393 2686295.8 66
  114.0106 1364448.1 33
  130.0056 563514.6 13
  139.9898 14975728 369
  243.0919 616245.1 15
  254.0843 690400.2 17
  271.0865 18672946 460
  272.0943 17804254 438
  289.0526 3588273.2 88
  307.0632 40524884 999
//
