ACCESSION: MSBNK-Eawag-EQ00353703
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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$SPLASH: splash10-000t-0904000000-5c6f0ec0b7f0d2f99caf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.41
  91.0542 C7H7+ 1 91.0542 -0.5
  105.0699 C8H9+ 1 105.0699 -0.24
  117.0213 C4H6ClN2+ 2 117.0214 -1.11
  119.0856 C9H11+ 1 119.0855 0.96
  132.0932 C10H12+ 1 132.0934 -0.8
  145.0525 C6H10ClN2+ 2 145.0527 -1.24
  147.1166 C11H15+ 1 147.1168 -1.44
  171.0319 C7H8ClN2O+ 1 171.032 -0.61
  200.0581 C8H11ClN3O+ 1 200.0585 -1.89
  334.1678 C18H25ClN3O+ 1 334.1681 -0.71
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  57.0699 1489563.6 31
  91.0542 2390236.5 51
  105.0699 1932079.4 41
  117.0213 9608282 205
  119.0856 2012151.9 43
  132.0932 1193428.2 25
  145.0525 39350520 841
  147.1166 25057924 535
  171.0319 5407392.5 115
  200.0581 1113595.4 23
  334.1678 46708640 999
//
