ACCESSION: MSBNK-LCSB-LU131603
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1316
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9072
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9067
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$EXACT_MASS: 342.0327
CH$SMILES: ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1
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

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.424 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1435107.125
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 2.99.2

PK$SPLASH: splash10-0abi-0598000000-8e7c1b70feada1c278b7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0338 C5H4N+ 1 78.0338 -0.71
  96.0444 C5H6NO+ 2 96.0444 0.17
  111.9949 C5H3ClN+ 2 111.9949 0.05
  112.0393 C2H9ClN2O+ 1 112.0398 -4.39
  114.0105 C5H5ClN+ 2 114.0105 0.26
  130.0053 C5H5ClNO+ 2 130.0054 -1.15
  139.9898 C6H3ClNO+ 2 139.9898 0.21
  243.0914 C17H11N2+ 1 243.0917 -1.29
  244.0991 C17H12N2+ 1 244.0995 -1.7
  253.076 C18H9N2+ 1 253.076 -0.25
  254.0836 C18H10N2+ 1 254.0838 -1
  264.058 C17H11ClN+ 1 264.0575 2.19
  270.0789 C18H10N2O+ 1 270.0788 0.57
  271.0866 C18H11N2O+ 1 271.0866 0.2
  272.0944 C18H12N2O+ 1 272.0944 0.04
  279.0673 C17H12ClN2+ 1 279.0684 -3.63
  289.0527 C18H10ClN2+ 1 289.0527 -0.09
  305.0481 C18H10ClN2O+ 1 305.0476 1.53
  307.0633 C18H12ClN2O+ 1 307.0633 0.25
  343.0401 C18H13Cl2N2O+ 1 343.0399 0.53
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  78.0338 2020.4 3
  96.0444 36220.5 65
  111.9949 5965.7 10
  112.0393 52366.2 94
  114.0105 20133.7 36
  130.0053 8679.7 15
  139.9898 295923.3 533
  243.0914 6799.2 12
  244.0991 3527.1 6
  253.076 5091.3 9
  254.0836 10000.9 18
  264.058 2381 4
  270.0789 3177.8 5
  271.0866 276571.8 498
  272.0944 251798.2 453
  279.0673 2140 3
  289.0527 46777.1 84
  305.0481 2235.5 4
  307.0633 554134.4 999
  343.0401 3537.3 6
//