ACCESSION: MSBNK-UFZ-WANA0488155BE0PH
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 342.032668364
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.206 min

MS$FOCUSED_ION: BASE_PEAK 404.1245
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8692095
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 3.11.2

PK$SPLASH: splash10-00di-1292000000-71ee603477de963accae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 0.67
  94.0288 C5H4NO+ 2 94.0287 0.93
  96.0445 C5H6NO+ 2 96.0444 1.52
  111.995 C5H3ClN+ 1 111.9949 1.15
  112.0395 C2H9ClN2O+ 1 112.0398 -2.75
  114.0106 C5H5ClN+ 1 114.0105 1.27
  130.0056 C5H5ClNO+ 2 130.0054 1.34
  139.99 C6H3ClNO+ 2 139.9898 1.31
  230.037 C13H9ClNO+ 2 230.0367 1.13
  243.0919 C17H11N2+ 1 243.0917 0.93
  244.1 C17H12N2+ 1 244.0995 1.93
  253.0763 C18H9N2+ 1 253.076 1.2
  254.0842 C18H10N2+ 1 254.0838 1.5
  264.0577 C17H11ClN+ 1 264.0575 0.83
  271.0869 C18H11N2O+ 1 271.0866 1.04
  272.0947 C18H12N2O+ 1 272.0944 0.88
  279.0692 C17H12ClN2+ 1 279.0684 3.13
  289.0529 C18H10ClN2+ 1 289.0527 0.84
  305.0478 C18H10ClN2O+ 1 305.0476 0.48
  307.0636 C18H12ClN2O+ 1 307.0633 0.98
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  78.0339 29640.1 129
  94.0288 7055.2 30
  96.0445 40985.8 179
  111.995 14460.5 63
  112.0395 6716.1 29
  114.0106 30603.5 133
  130.0056 4584.8 20
  139.99 93624.4 409
  230.037 2571.1 11
  243.0919 21984.4 96
  244.1 10028.8 43
  253.0763 11701.2 51
  254.0842 20163.8 88
  264.0577 3775.1 16
  271.0869 218822.2 956
  272.0947 228461.1 999
  279.0692 3436.2 15
  289.0529 51003.3 223
  305.0478 2860.5 12
  307.0636 165982.3 725
//