ACCESSION: MSBNK-Athens_Univ-AU232603
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.05.29
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.480 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$FOCUSED_ION: BASE_PEAK 333.1814
MS$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$SPLASH: splash10-0a4i-0239000000-f62858ffee054141bb21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.9885 C6H3ClNO+ 2 139.9898 -8.7
  140.9913 C5[13]CH3ClNO+ 1 140.9937 -16.56
  141.9854 C6H3[37]ClNO+ 1 141.9874 -13.52
  174.9912 C10H4ClO+ 2 174.9945 -18.99
  243.0914 C17H11N2+ 1 243.0917 -0.95
  254.0822 C18H10N2+ 1 254.0838 -6.45
  271.0862 C18H11N2O+ 1 271.0866 -1.44
  272.0932 C18H12N2O+ 1 272.0944 -4.44
  273.0966 C17[13]CH12N2O+ 1 273.0983 -6.13
  289.0523 C18H10ClN2+ 1 289.0527 -1.47
  290.0548 C17[13]CH10ClN2+ 1 290.0566 -6.21
  291.049 C18H10[37]ClN2+ 1 291.0503 -4.36
  307.0635 C18H12ClN2O+ 1 307.0633 0.66
  308.0663 C17[13]CH12ClN2O+ 1 308.0672 -2.82
  309.0605 C18H12[37]ClN2O+ 1 309.0609 -1.18
  343.0398 C18H13Cl2N2O+ 1 343.0399 -0.34
  344.043 C17[13]CH13Cl2N2O+ 1 344.0438 -2.53
  345.0371 C18H13Cl[37]ClN2O+ 1 345.0375 -1.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  139.9885 73828 265
  140.9913 4180 15
  141.9854 14732 53
  174.9912 2648 9
  243.0914 1992 7
  254.0822 1600 5
  271.0862 50176 180
  272.0932 58764 211
  273.0966 9624 34
  289.0523 9008 32
  290.0548 2200 7
  291.049 2548 9
  307.0635 277392 999
  308.0663 46396 167
  309.0605 60984 219
  343.0398 7276 26
  344.043 1784 6
  345.0371 5872 21
//