ACCESSION: MSBNK-LCSB-LU121002
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 30; 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 1210
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 10172
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10170
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebufenpyrad
CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄ClN₃O
CH$EXACT_MASS: 333.1608
CH$SMILES: CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl
CH$IUPAC: InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)
CH$LINK: CAS 68716-49-4
CH$LINK: CHEBI 9422
CH$LINK: KEGG C11126
CH$LINK: PUBCHEM CID:86354
CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77872

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.491 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18015184.0625
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$SPLASH: splash10-001i-0209000000-f9eca17725f95f6c9419
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.46
  91.0543 C7H7+ 1 91.0542 0.42
  105.0699 C8H9+ 1 105.0699 0.27
  117.0214 C4H6ClN2+ 2 117.0214 0.25
  119.0856 C9H11+ 1 119.0855 0.27
  132.0931 C10H12+ 1 132.0934 -1.69
  145.0528 C6H10ClN2+ 2 145.0527 0.58
  147.1168 C11H15+ 1 147.1168 0.01
  171.032 C7H8ClN2O+ 1 171.032 0.17
  200.0586 C8H11ClN3O+ 1 200.0585 0.43
  278.1055 C14H17ClN3O+ 1 278.1055 0.18
  319.1454 C17H22ClN3O+ 1 319.1446 2.59
  334.1681 C18H25ClN3O+ 1 334.1681 0.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 97120.1 7
  91.0543 148467.5 11
  105.0699 46082.3 3
  117.0214 135795.5 10
  119.0856 42754.7 3
  132.0931 18122.2 1
  145.0528 1493752 120
  147.1168 1627697 131
  171.032 458081 36
  200.0586 110546.2 8
  278.1055 193525 15
  319.1454 15847 1
  334.1681 12368289 999
//