ACCESSION: MSBNK-Eawag-EQ00353707
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-5900000000-3388b94bef81c015fa0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.73
  56.0494 C3H6N+ 1 56.0495 -0.81
  62.9996 C2H4Cl+ 1 62.9996 -0.37
  74.9871 C2H2ClN+ 1 74.987 1.43
  75.9948 C2H3ClN+ 1 75.9949 -0.47
  79.0542 C6H7+ 1 79.0542 0.19
  81.0445 C4H5N2+ 1 81.0447 -2.5
  82.0527 C4H6N2+ 1 82.0525 2.12
  90.0108 C3H5ClN+ 1 90.0105 2.82
  91.0542 C7H7+ 1 91.0542 -0.34
  95.0491 C6H7O+ 1 95.0491 -0.63
  103.0543 C8H7+ 1 103.0542 0.61
  104.062 C8H8+ 1 104.0621 -0.07
  105.0698 C8H9+ 1 105.0699 -0.6
  115.0056 C4H4ClN2+ 2 115.0058 -1.36
  115.0542 C9H7+ 1 115.0542 -0.08
  117.0214 C4H6ClN2+ 2 117.0214 -0.39
  117.0698 C9H9+ 1 117.0699 -0.63
  119.0857 C9H11+ 1 119.0855 1.72
  130.0294 C5H7ClN2+ 1 130.0292 1.44
  131.0852 C10H11+ 1 131.0855 -2.35
  132.0933 C10H12+ 1 132.0934 -0.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.0338 2344207.5 100
  56.0494 420487.4 18
  62.9996 1049249.6 45
  74.9871 410717 17
  75.9948 11059463 476
  79.0542 1149309.2 49
  81.0445 1334929.2 57
  82.0527 575934.8 24
  90.0108 1444599.1 62
  91.0542 6800302.5 292
  95.0491 542331.5 23
  103.0543 1351754.5 58
  104.062 1986688.1 85
  105.0698 2858907.8 123
  115.0056 1131675.1 48
  115.0542 3433754.2 147
  117.0214 5650746.5 243
  117.0698 23200428 999
  119.0857 1702027.5 73
  130.0294 525830.2 22
  131.0852 1032608.1 44
  132.0933 2691342 115
//
