ACCESSION: MSBNK-LCSB-LU121003
RECORD_TITLE: Tebufenpyrad; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1210
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10181
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10180
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebufenpyrad
CH$NAME: N-[(4-tert-butylphenyl)methyl]-4-chloro-5-ethyl-2-methylpyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄ClN₃O
CH$EXACT_MASS: 333.1608
CH$SMILES: CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl
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 68716-49-4
CH$LINK: CHEBI 9422
CH$LINK: KEGG C11126
CH$LINK: PUBCHEM CID:86354
CH$LINK: INCHIKEY ZZYSLNWGKKDOML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77872

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.491 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1681
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15235270
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 2.99.2

PK$SPLASH: splash10-0002-0901000000-4fbd42b7659f29210912
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.16
  55.0542 C4H7+ 1 55.0542 0.39
  56.0132 C2H2NO+ 1 56.0131 1.84
  56.0494 C3H6N+ 1 56.0495 -0.96
  57.0699 C4H9+ 1 57.0699 -0.08
  62.9996 C2H4Cl+ 1 62.9996 -0.15
  68.0495 C4H6N+ 1 68.0495 -0.13
  69.0698 C5H9+ 1 69.0699 -0.95
  74.0961 C4H12N+ 1 74.0964 -3.84
  75.9948 C2H3ClN+ 2 75.9949 -0.6
  78.0105 C2H5ClN+ 2 78.0105 0.06
  81.0447 C4H5N2+ 1 81.0447 -0.36
  82.0653 C5H8N+ 1 82.0651 1.79
  90.0105 C3H5ClN+ 2 90.0105 0
  91.0542 C7H7+ 1 91.0542 0.08
  93.0698 C7H9+ 1 93.0699 -1.18
  104.0261 C4H7ClN+ 2 104.0262 -0.26
  105.0699 C8H9+ 1 105.0699 0.34
  107.0855 C8H11+ 1 107.0855 -0.23
  109.076 C6H9N2+ 1 109.076 0.05
  110.0837 C6H10N2+ 1 110.0838 -1.09
  115.0057 C4H4ClN2+ 2 115.0058 -0.08
  117.0214 C4H6ClN2+ 2 117.0214 -0.08
  118.0416 C5H9ClN+ 3 118.0418 -1.87
  119.0855 C9H11+ 1 119.0855 0.08
  130.0292 C5H7ClN2+ 2 130.0292 -0.14
  131.0855 C10H11+ 1 131.0855 0.02
  132.0934 C10H12+ 1 132.0934 0.16
  145.0527 C6H10ClN2+ 2 145.0527 0.16
  147.1167 C11H15+ 1 147.1168 -0.72
  162.1278 C11H16N+ 1 162.1277 0.21
  171.0319 C7H8ClN2O+ 1 171.032 -0.27
  188.0586 C7H11ClN3O+ 1 188.0585 0.35
  200.0585 C8H11ClN3O+ 1 200.0585 -0.25
  278.1054 C14H17ClN3O+ 1 278.1055 -0.15
  318.1376 C17H21ClN3O+ 1 318.1368 2.73
  319.1444 C17H22ClN3O+ 1 319.1446 -0.47
  334.168 C18H25ClN3O+ 1 334.1681 -0.06
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  54.0338 14024.9 2
  55.0542 41812.3 7
  56.0132 6329.7 1
  56.0494 10287.1 1
  57.0699 159569.9 26
  62.9996 7501.5 1
  68.0495 21531.5 3
  69.0698 10136.4 1
  74.0961 6347.4 1
  75.9948 68846.9 11
  78.0105 7746.6 1
  81.0447 13944.1 2
  82.0653 15733 2
  90.0105 104173.2 17
  91.0542 393529.6 66
  93.0698 11543.1 1
  104.0261 33300.9 5
  105.0699 583331.8 98
  107.0855 81013.7 13
  109.076 16492.1 2
  110.0837 6274.5 1
  115.0057 8331.6 1
  117.0214 2681226.2 453
  118.0416 9783.1 1
  119.0855 639037.6 108
  130.0292 23046.5 3
  131.0855 12691.2 2
  132.0934 345882.8 58
  145.0527 5904724 999
  147.1167 3806158.5 643
  162.1278 22582.7 3
  171.0319 664119 112
  188.0586 32306.9 5
  200.0585 139553.4 23
  278.1054 83766.4 14
  318.1376 8216.5 1
  319.1444 18889.8 3
  334.168 1905461.8 322
//