ACCESSION: MSBNK-CASMI_2016-SM843603
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8436

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$EXACT_MASS: 342.03267
CH$SMILES: Clc1ccc(cc1)-c1ccccc1NC(=O)c1cccnc1Cl
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.316 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 404.1238
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0abc-0139000000-025095657478e107227f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0183 C5H2N+ 1 76.0182 1.56
  78.0339 C5H4N+ 1 78.0338 0.65
  94.0287 C5H4NO+ 1 94.0287 0.07
  96.0444 C5H6NO+ 1 96.0444 -0.09
  110.0603 C3H11ClN2+ 2 110.0605 -2.18
  111.9949 C5H3ClN+ 2 111.9949 0.07
  112.0393 C2H9ClN2O+ 1 112.0398 -4.23
  114.0105 C5H5ClN+ 2 114.0105 -0.12
  130.0054 C5H5ClNO+ 2 130.0054 -0.19
  139.9897 C6H3ClNO+ 2 139.9898 -0.53
  152.0622 C12H8+ 1 152.0621 0.71
  227.073 C17H9N+ 1 227.073 0.42
  228.0807 C17H10N+ 1 228.0808 -0.43
  229.0889 C17H11N+ 1 229.0886 1.13
  230.0367 C13H9ClNO+ 2 230.0367 0.09
  238.0418 C15H9ClN+ 2 238.0418 0.17
  242.0834 C17H10N2+ 1 242.0838 -1.71
  243.0916 C17H11N2+ 1 243.0917 -0.11
  244.0761 C14H13ClN2+ 2 244.0762 -0.43
  244.0997 C17H12N2+ 1 244.0995 0.92
  253.076 C18H9N2+ 1 253.076 -0.01
  254.0838 C18H10N2+ 1 254.0838 -0.04
  264.0569 C17H11ClN+ 1 264.0575 -2.02
  270.0784 C18H10N2O+ 1 270.0788 -1.5
  271.0866 C18H11N2O+ 1 271.0866 -0.06
  272.0944 C18H12N2O+ 1 272.0944 -0.1
  279.0683 C17H12ClN2+ 1 279.0684 -0.14
  289.0527 C18H10ClN2+ 1 289.0527 0.04
  305.0482 C18H10ClN2O+ 1 305.0476 1.82
  306.0558 C18H11ClN2O+ 1 306.0554 1.18
  307.0633 C18H12ClN2O+ 1 307.0633 0.05
  343.0401 C18H13Cl2N2O+ 1 343.0399 0.34
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  76.0183 94858.5 1
  78.0339 467148.2 8
  94.0287 123768.3 2
  96.0444 2127693.2 39
  110.0603 83471.4 1
  111.9949 386620 7
  112.0393 2328691.5 43
  114.0105 868007.4 16
  130.0054 684298.4 12
  139.9897 17470030 326
  152.0622 122996.7 2
  227.073 55010.8 1
  228.0807 137959 2
  229.0889 204370.1 3
  230.0367 115034.6 2
  238.0418 136783.8 2
  242.0834 186722.5 3
  243.0916 1272902.8 23
  244.0761 56449.9 1
  244.0997 517021.8 9
  253.076 798973.9 14
  254.0838 1214866.1 22
  264.0569 191983.1 3
  270.0784 356719.5 6
  271.0866 15691660 293
  272.0944 15598401 291
  279.0683 147219.1 2
  289.0527 2745669.8 51
  305.0482 98632.9 1
  306.0558 166457.5 3
  307.0633 53400040 999
  343.0401 45516488 851
//