ACCESSION: MSBNK-LCSB-LU127005
RECORD_TITLE: Tebufenozide; LC-ESI-QFT; MS2; CE: 75; 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 9469
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9467
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5902141.4375
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$SPLASH: splash10-0536-7900000000-84222ae285bdfe91308e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.1
  66.0419 H6N2O2+ 1 66.0424 -7.38
  72.0807 C4H10N+ 1 72.0808 -0.81
  79.0543 C6H7+ 1 79.0542 0.39
  81.0332 C5H5O+ 1 81.0335 -3.62
  91.0543 C7H7+ 1 91.0542 0.59
  92.0577 C2H8N2O2+ 1 92.058 -3.85
  95.0491 C6H7O+ 1 95.0491 -0.37
  103.0542 C8H7+ 1 103.0542 -0.32
  105.0448 C6H5N2+ 1 105.0447 0.54
  105.07 C8H9+ 1 105.0699 1.14
  123.0805 C8H11O+ 1 123.0804 0.83
  133.0649 C9H9O+ 1 133.0648 0.7
  133.076 C8H9N2+ 1 133.076 -0.24
  160.0513 C10H8O2+ 1 160.0519 -3.93
  241.0078 C20H+ 1 241.0073 2.1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 7787.2 246
  66.0419 3050.9 96
  72.0807 5493.8 174
  79.0543 14537.9 460
  81.0332 2012.1 63
  91.0543 26043.1 825
  92.0577 14441.6 457
  95.0491 5798.6 183
  103.0542 12704.9 402
  105.0448 2975.1 94
  105.07 31512.1 999
  123.0805 11849.3 375
  133.0649 22654.8 718
  133.076 5906.9 187
  160.0513 5767.5 182
  241.0078 2151.7 68
//