ACCESSION: MSBNK-Eawag-EQ00353706
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014i-3900000000-9d25278f21faa85d313d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -1.36
  55.0542 C4H7+ 1 55.0542 -0.65
  56.0494 C3H6N+ 1 56.0495 -0.88
  62.9996 C2H4Cl+ 1 62.9996 -0.37
  68.0495 C4H6N+ 1 68.0495 -0.28
  75.9948 C2H3ClN+ 1 75.9949 -0.87
  79.0542 C6H7+ 1 79.0542 -0.19
  81.0448 C4H5N2+ 1 81.0447 0.33
  82.0526 C4H6N2+ 1 82.0525 0.45
  90.0105 C3H5ClN+ 1 90.0105 -0.32
  91.0541 C7H7+ 1 91.0542 -1.26
  95.0604 C5H7N2+ 1 95.0604 0.54
  104.0619 C8H8+ 1 104.0621 -1.68
  105.0698 C8H9+ 1 105.0699 -0.67
  107.0856 C8H11+ 1 107.0855 0.44
  115.0055 C4H4ClN2+ 2 115.0058 -2.56
  117.0213 C4H6ClN2+ 2 117.0214 -0.91
  117.0697 C9H9+ 1 117.0699 -1.41
  119.0854 C9H11+ 1 119.0855 -1.22
  130.029 C5H7ClN2+ 2 130.0292 -1.85
  131.0854 C10H11+ 1 131.0855 -0.96
  132.0932 C10H12+ 1 132.0934 -1.37
  147.1165 C11H15+ 1 147.1168 -2.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  54.0338 1476146.8 59
  55.0542 844520.8 33
  56.0494 786060.9 31
  62.9996 1014973.8 40
  68.0495 298945.7 11
  75.9948 9259889 371
  79.0542 820842.1 32
  81.0448 1462639.8 58
  82.0526 797356.3 32
  90.0105 3744831.5 150
  91.0541 3509567.8 140
  95.0604 635923 25
  104.0619 900986.9 36
  105.0698 6271754 251
  107.0856 1192944.6 47
  115.0055 362409.1 14
  117.0213 24891606 999
  117.0697 12921406 518
  119.0854 7579965.5 304
  130.029 1076904.1 43
  131.0854 984553.7 39
  132.0932 12478520 500
  147.1165 2029682 81
//
