ACCESSION: MSBNK-Athens_Univ-AU232606
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: Ramp 22.5-33.7 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.5-33.7 eV
AC$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 9.432 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 333.1811
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0229000000-f2567b2bc62d3ac691f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0447 C2H9ClN2+ 2 96.0449 -1.49
  98.9847 C4H2ClN+ 1 98.987 -23.95
  112.0412 C2H9ClN2O+ 1 112.0398 12.6
  114.0108 C5H5ClN+ 2 114.0105 2.6
  139.9891 C6H3ClNO+ 2 139.9898 -4.82
  140.9925 C5[13]CH3ClNO+ 1 140.9937 -8.61
  141.9861 C6H3[37]ClNO+ 1 141.9874 -9.09
  174.9918 C10H4ClO+ 2 174.9945 -15.72
  243.0917 C17H11N2+ 1 243.0917 0.23
  244.0981 C17H12N2+ 1 244.0995 -5.68
  254.0828 C18H10N2+ 1 254.0838 -4.28
  271.0868 C18H11N2O+ 1 271.0866 0.73
  272.0937 C18H12N2O+ 1 272.0944 -2.58
  273.0972 C17[13]CH12N2O+ 1 273.0983 -4.12
  289.0529 C18H10ClN2+ 1 289.0527 0.6
  290.0556 C17[13]CH10ClN2+ 1 290.0566 -3.43
  291.0496 C18H10[37]ClN2+ 1 291.0503 -2.53
  307.0635 C18H12ClN2O+ 1 307.0633 0.82
  308.067 C17[13]CH12ClN2O+ 1 308.0672 -0.71
  309.0608 C18H12[37]ClN2O+ 1 309.0609 -0.33
  343.0404 C18H13Cl2N2O+ 1 343.0399 1.39
  344.0424 C17[13]CH13Cl2N2O+ 1 344.0438 -4.28
  345.0372 C18H13Cl[37]ClN2O+ 1 345.0375 -0.93
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  96.0447 2468 8
  98.9847 3984 13
  112.0412 1812 6
  114.0108 1876 6
  139.9891 89508 306
  140.9925 4980 17
  141.9861 24644 84
  174.9918 3752 12
  243.0917 2868 9
  244.0981 1608 5
  254.0828 2508 8
  271.0868 66796 228
  272.0937 72896 249
  273.0972 12400 42
  289.0529 8280 28
  290.0556 2220 7
  291.0496 2116 7
  307.0635 291660 999
  308.067 57392 196
  309.0608 78944 270
  343.0404 53392 182
  344.0424 14168 48
  345.0372 38296 131
//