ACCESSION: MSBNK-Athens_Univ-AU232602
RECORD_TITLE: Boscalid; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.463 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$SPLASH: splash10-0a4i-0109000000-0ecd56268ec733edc02c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.9886 C6H3ClNO+ 2 139.9898 -8.09
  140.9918 C5[13]CH3ClNO+ 1 140.9937 -12.93
  141.9855 C6H3[37]ClNO+ 1 141.9874 -12.82
  174.9909 C10H4ClO+ 2 174.9945 -20.59
  250.9998 C14H4ClN2O+ 2 251.0007 -3.41
  252.9953 C14H4[37]ClN2O+ 1 252.9983 -11.58
  271.0863 C18H11N2O+ 1 271.0866 -1.01
  272.0932 C18H12N2O+ 1 272.0944 -4.35
  307.0632 C18H12ClN2O+ 1 307.0633 -0.15
  308.0661 C17[13]CH12ClN2O+ 1 308.0672 -3.57
  309.0603 C18H12[37]ClN2O+ 1 309.0609 -1.99
  343.04 C18H13Cl2N2O+ 1 343.0399 0.18
  344.0423 C17[13]CH13Cl2N2O+ 1 344.0438 -4.4
  345.0364 C18H13Cl[37]ClN2O+ 1 345.0375 -3.35
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  139.9886 91588 313
  140.9918 7716 26
  141.9855 21040 72
  174.9909 10260 35
  250.9998 4868 16
  252.9953 1916 6
  271.0863 4320 14
  272.0932 5176 17
  307.0632 291880 999
  308.0661 42548 145
  309.0603 58900 201
  343.04 159504 545
  344.0423 29112 99
  345.0364 94480 323
//