ACCESSION: MSBNK-Eawag-EQ00353704
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3537
CH$NAME: Tebufenpyrad
CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H24ClN3O
CH$EXACT_MASS: 333.1607901
CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C
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 68459-97-2
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: Exploris 240 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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-362
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 13.410 min
MS$FOCUSED_ION: BASE_PEAK 334.1678
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
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 3.15.1.1
PK$SPLASH: splash10-00kb-0900000000-25df5f57231713148f78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.9948 C2H3ClN+ 1 75.9949 -0.87
  90.0103 C3H5ClN+ 2 90.0105 -2.52
  91.0541 C7H7+ 1 91.0542 -1.43
  105.0698 C8H9+ 1 105.0699 -1.04
  117.0212 C4H6ClN2+ 2 117.0214 -1.43
  119.0853 C9H11+ 1 119.0855 -1.86
  132.0932 C10H12+ 1 132.0934 -1.03
  145.0525 C6H10ClN2+ 2 145.0527 -1.45
  147.1166 C11H15+ 1 147.1168 -1.44
  171.0317 C7H8ClN2O+ 1 171.032 -1.68
  334.1678 C18H25ClN3O+ 1 334.1681 -0.71
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  75.9948 1811403.8 46
  90.0103 1794840.4 46
  91.0541 2231535.8 57
  105.0698 6569406.5 169
  117.0212 36721352 946
  119.0853 8619046 222
  132.0932 7148715.5 184
  145.0525 38748384 999
  147.1166 22625650 583
  171.0317 2888426.8 74
  334.1678 2464047.8 63
//
