ACCESSION: MSBNK-Eawag-EQ00353705
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-1900000000-04c22952108664b2954b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0337 C3H4N+ 1 54.0338 -2.21
  56.0493 C3H6N+ 1 56.0495 -2.38
  75.9948 C2H3ClN+ 1 75.9949 -0.97
  81.0446 C4H5N2+ 1 81.0447 -1.28
  90.0105 C3H5ClN+ 2 90.0105 -0.57
  91.0542 C7H7+ 1 91.0542 -0.84
  105.0698 C8H9+ 1 105.0699 -1.18
  107.0853 C8H11+ 1 107.0855 -2.26
  117.0213 C4H6ClN2+ 2 117.0214 -1.24
  117.0697 C9H9+ 1 117.0699 -1.93
  119.0854 C9H11+ 1 119.0855 -1.35
  130.029 C5H7ClN2+ 2 130.0292 -2.08
  131.0855 C10H11+ 1 131.0855 -0.37
  132.0932 C10H12+ 1 132.0934 -1.49
  145.0525 C6H10ClN2+ 2 145.0527 -1.14
  147.1166 C11H15+ 1 147.1168 -1.34
  171.0318 C7H8ClN2O+ 1 171.032 -0.88
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0337 745164.1 20
  56.0493 627219.1 17
  75.9948 5664330.5 155
  81.0446 929266.8 25
  90.0105 3271391 89
  91.0542 2402638 65
  105.0698 8599424 235
  107.0853 1505160.5 41
  117.0213 36468360 999
  117.0697 4750185 130
  119.0854 9315830 255
  130.029 757268.8 20
  131.0855 458009.6 12
  132.0932 11902501 326
  145.0525 12672225 347
  147.1166 7952791.5 217
  171.0318 1323431.1 36
//
