ACCESSION: MSBNK-LCSB-LU127002
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 9506
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9503
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 POSITIVE
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 18.246 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 353.2224
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5511718.625
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$SPLASH: splash10-00lr-3970000000-de62dce14c118429b237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0808 C4H10N+ 1 72.0808 0.46
  91.0543 C7H7+ 1 91.0542 0.42
  92.0576 C2H8N2O2+ 1 92.058 -4.68
  119.0493 C8H7O+ 1 119.0491 1.31
  123.0806 C8H11O+ 1 123.0804 1.39
  133.0649 C9H9O+ 1 133.0648 0.59
  162.1279 C11H16N+ 1 162.1277 1.05
  241.0101 C20H+ 1 241.0073 11.85
  242.0154 C20H2+ 1 242.0151 1.29
  269.0384 C22H5+ 2 269.0386 -0.58
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0808 12299 110
  91.0543 21052.9 189
  92.0576 15204.6 136
  119.0493 3766.4 33
  123.0806 2146.8 19
  133.0649 111196.8 999
  162.1279 3599.4 32
  241.0101 2087 18
  242.0154 2358.1 21
  269.0384 100516.9 903
//