ACCESSION: MSBNK-Eawag-EA293804
RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2938

CH$NAME: Boscalid
CH$NAME: 2-chloranyl-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₂Cl₂N₂O
CH$EXACT_MASS: 342.0327
CH$SMILES: c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl
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 188425-85-6
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 343.0412
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0a4i-0249000000-255b3e9ea0c165968aa2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 1 78.0338 1.21
  94.0286 C5H4NO+ 1 94.0287 -1.17
  96.0444 C5H6NO+ 2 96.0444 0.62
  111.9949 C5H3ClN+ 2 111.9949 0.15
  114.0106 C5H5ClN+ 1 114.0105 0.85
  139.9899 C6H3ClNO+ 2 139.9898 0.87
  242.081 C12H10N4O2+ 1 242.0798 4.68
  243.0918 C17H11N2+ 1 243.0917 0.72
  253.0772 C18H9N2+ 1 253.076 4.8
  254.084 C18H10N2+ 1 254.0838 0.43
  264.0572 C17H11ClN+ 1 264.0575 -1
  271.0867 C18H11N2O+ 1 271.0866 0.26
  272.0945 C18H12N2O+ 1 272.0944 0.42
  279.069 C17H12ClN2+ 1 279.0684 2.39
  289.0526 C18H10ClN2+ 1 289.0527 -0.42
  305.0485 C18H10ClN2O+ 1 305.0476 2.93
  306.0543 C18H11ClN2O+ 1 306.0554 -3.89
  307.0634 C18H12ClN2O+ 1 307.0633 0.3
  328.0163 C17H10Cl2N2O+ 1 328.0165 -0.4
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  78.0339 116317.8 10
  94.0286 21482.2 1
  96.0444 102212.9 8
  111.9949 139689.5 12
  114.0106 347968.6 30
  139.9899 2221765.2 195
  242.081 16209 1
  243.0918 50180.7 4
  253.0772 15633.9 1
  254.084 61795 5
  264.0572 23845.9 2
  271.0867 2359964.8 207
  272.0945 2246671.9 197
  279.069 22097.8 1
  289.0526 542272.3 47
  305.0485 23335.8 2
  306.0543 19623.8 1
  307.0634 11373630.6 999
  328.0163 20864.2 1
//