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MassBank Record: MSBNK-LCSB-LU131605

Boscalid; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU131605
RECORD_TITLE: Boscalid; LC-ESI-QFT; MS2; CE: 75; 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 9052
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9049
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 502122.21875
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$SPLASH: splash10-00di-2490000000-04ce6b8e2aef40d742fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.3
  76.0182 C5H2N+ 1 76.0182 0.01
  78.0339 C5H4N+ 1 78.0338 0.76
  84.9597 CH3Cl2+ 1 84.9606 -10.91
  96.0444 C5H6NO+ 2 96.0444 0.25
  111.9949 C5H3ClN+ 2 111.9949 0.12
  112.0393 C2H9ClN2O+ 1 112.0398 -4.32
  114.0105 C5H5ClN+ 2 114.0105 0.19
  130.0055 C5H5ClNO+ 2 130.0054 0.61
  139.9898 C6H3ClNO+ 2 139.9898 0.54
  152.0621 C12H8+ 1 152.0621 0.6
  167.0607 C11H7N2+ 2 167.0604 2.03
  177.0574 C13H7N+ 1 177.0573 0.4
  202.0777 C16H10+ 1 202.0777 -0.18
  216.081 C16H10N+ 1 216.0808 0.84
  217.0886 C16H11N+ 1 217.0886 -0.12
  227.073 C17H9N+ 1 227.073 0.08
  228.0809 C17H10N+ 1 228.0808 0.64
  229.0884 C17H11N+ 1 229.0886 -0.87
  242.0842 C17H10N2+ 1 242.0838 1.26
  243.0918 C17H11N2+ 1 243.0917 0.72
  244.0758 C17H10NO+ 2 244.0757 0.51
  244.0995 C17H12N2+ 1 244.0995 -0.01
  245.071 C16H9N2O+ 1 245.0709 0.42
  253.076 C18H9N2+ 1 253.076 -0.25
  254.0839 C18H10N2+ 1 254.0838 0.38
  262.0428 C17H9ClN+ 1 262.0418 3.8
  270.0789 C18H10N2O+ 1 270.0788 0.46
  271.0867 C18H11N2O+ 1 271.0866 0.31
  272.0944 C18H12N2O+ 1 272.0944 -0.07
  289.052 C18H10ClN2+ 1 289.0527 -2.31
  305.0474 C18H10ClN2O+ 1 305.0476 -0.67
  307.0622 C18H12ClN2O+ 1 307.0633 -3.42
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0229 5660.5 28
  76.0182 19761.8 100
  78.0339 35232.3 179
  84.9597 2229.1 11
  96.0444 97555.2 497
  111.9949 47254.4 240
  112.0393 81307.1 414
  114.0105 10121.4 51
  130.0055 51961.9 264
  139.9898 42729 217
  152.0621 13776.6 70
  167.0607 3308.6 16
  177.0574 7175.9 36
  202.0777 5241.3 26
  216.081 10647.2 54
  217.0886 7621.8 38
  227.073 17984.8 91
  228.0809 12234.6 62
  229.0884 4012.2 20
  242.0842 35160.1 179
  243.0918 69447.5 353
  244.0758 7100.8 36
  244.0995 23893.4 121
  245.071 3874.8 19
  253.076 39567.4 201
  254.0839 29507.6 150
  262.0428 2711.9 13
  270.0789 12807.1 65
  271.0867 196075.3 999
  272.0944 80747.8 411
  289.052 13285.1 67
  305.0474 3496.8 17
  307.0622 3594.6 18
//

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