ACCESSION: MSBNK-LCSB-LU127006
RECORD_TITLE: Tebufenozide; LC-ESI-QFT; MS2; CE: 90; 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 9480
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9479
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7059266.25
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$SPLASH: splash10-0006-9400000000-e9610dd0bbd46d45e00c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.14
  66.0419 H6N2O2+ 1 66.0424 -7.61
  72.0807 C4H10N+ 1 72.0808 -1.13
  79.0542 C6H7+ 1 79.0542 -0.19
  81.0338 C5H5O+ 1 81.0335 3.44
  91.0543 C7H7+ 1 91.0542 0.75
  92.0576 C2H8N2O2+ 1 92.058 -4.68
  95.0492 C6H7O+ 1 95.0491 0.59
  103.0542 C8H7+ 1 103.0542 -0.1
  105.0447 C6H5N2+ 1 105.0447 -0.12
  105.0699 C8H9+ 1 105.0699 -0.17
  123.0802 C8H11O+ 1 123.0804 -1.84
  133.0646 C9H9O+ 1 133.0648 -1.13
  133.0762 C8H9N2+ 1 133.076 1.48
  160.0513 C10H8O2+ 1 160.0519 -3.36
  241.0066 C20H+ 2 241.0073 -2.97
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0386 32047.1 615
  66.0419 12870.3 247
  72.0807 2013.6 38
  79.0542 23218.5 445
  81.0338 2357.8 45
  91.0543 52046.3 999
  92.0576 32789.6 629
  95.0492 11370.9 218
  103.0542 15578.5 299
  105.0447 5121.2 98
  105.0699 22570.5 433
  123.0802 3216.6 61
  133.0646 4571.4 87
  133.0762 3081.9 59
  160.0513 23194.3 445
  241.0066 7797.2 149
//