ACCESSION: MSBNK-Eawag-EQ00293804
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-1290000000-5ef6e6a762d9e6865320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.37
  76.0181 C5H2N+ 1 76.0182 -1.29
  78.0339 C5H4N+ 1 78.0338 0.32
  96.0444 C5H6NO+ 1 96.0444 -0.1
  111.9948 C5H3ClN+ 2 111.9949 -0.14
  112.0393 C2H9ClN2O+ 1 112.0398 -4.31
  114.0105 C5H5ClN+ 2 114.0105 -0.11
  130.0054 C5H5ClNO+ 2 130.0054 0.17
  139.9898 C6H3ClNO+ 2 139.9898 0.33
  152.062 C12H8+ 1 152.0621 -0.17
  216.0811 C16H10N+ 1 216.0808 1.42
  217.0887 C16H11N+ 1 217.0886 0.45
  227.0729 C17H9N+ 1 227.073 -0.31
  228.0804 C17H10N+ 1 228.0808 -1.69
  230.0369 C13H9ClNO+ 2 230.0367 0.82
  238.0418 C15H9ClN+ 2 238.0418 -0.13
  242.0841 C17H10N2+ 1 242.0838 0.94
  243.0916 C17H11N2+ 1 243.0917 -0.49
  244.0992 C17H12N2+ 1 244.0995 -1.09
  253.076 C18H9N2+ 1 253.076 -0.07
  254.084 C18H10N2+ 1 254.0838 0.43
  262.0425 C17H9ClN+ 1 262.0418 2.59
  264.0588 C17H11ClN+ 1 264.0575 4.92
  270.0789 C18H10N2O+ 1 270.0788 0.4
  271.0865 C18H11N2O+ 1 271.0866 -0.43
  272.0943 C18H12N2O+ 1 272.0944 -0.36
  289.0527 C18H10ClN2+ 1 289.0527 -0.16
  307.0632 C18H12ClN2O+ 1 307.0633 -0.18
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0229 294134.1 12
  76.0181 472670.2 19
  78.0339 1587219.1 66
  96.0444 6667730 279
  111.9948 1636188 68
  112.0393 6253512.5 261
  114.0105 1312162.6 54
  130.0054 2226732.5 93
  139.9898 8839403 370
  152.062 482941.2 20
  216.0811 265353.4 11
  217.0887 251537.9 10
  227.0729 554458.6 23
  228.0804 520426.9 21
  230.0369 306697.5 12
  238.0418 374382 15
  242.0841 855166.5 35
  243.0916 3248734.2 136
  244.0992 1439186.5 60
  253.076 2221416.2 93
  254.084 3151735.2 131
  262.0425 329875.1 13
  264.0588 450927.3 18
  270.0789 804768.8 33
  271.0865 23856390 999
  272.0943 22910206 959
  289.0527 4291552 179
  307.0632 7175899.5 300
//