ACCESSION: MSBNK-LCSB-LU127052
RECORD_TITLE: Tebufenozide; LC-ESI-QFT; MS2; CE: 30; 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 1270
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 4698
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4696
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tebufenozide
CH$NAME: N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈N₂O₂
CH$EXACT_MASS: 352.2151
CH$SMILES: CCC1=CC=C(C=C1)C(=O)NN(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C
CH$IUPAC: InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
CH$LINK: CAS 112410-23-8
CH$LINK: CHEBI 38452
CH$LINK: KEGG C18526
CH$LINK: PUBCHEM CID:91773
CH$LINK: INCHIKEY QYPNKSZPJQQLRK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82870

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 18.217 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 246.0326
MS$FOCUSED_ION: PRECURSOR_M/Z 351.2078
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 53499057.23828
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$SPLASH: splash10-0002-0900000000-cc3c07edaccb69ea5c47
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.071 C8H9- 1 105.071 0.01
  149.0607 C9H9O2- 1 149.0608 -0.75
  189.0672 C10H9N2O2- 1 189.067 1.19
  204.1393 C13H18NO- 1 204.1394 -0.24
  294.1376 C18H18N2O2- 1 294.1374 0.77
  295.1452 C18H19N2O2- 1 295.1452 -0.11
  351.2078 C22H27N2O2- 1 351.2078 0.12
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  105.071 745608.4 25
  149.0607 28705208 999
  189.0672 98062.2 3
  204.1393 162015.3 5
  294.1376 647287.8 22
  295.1452 559553.9 19
  351.2078 756606.2 26
//