ACCESSION: MSBNK-LCSB-LU127003
RECORD_TITLE: Tebufenozide; 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 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 9513
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9510
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 6149281.578125
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$SPLASH: splash10-0006-9510000000-19188ad5b98c6997612b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.57
  72.0807 C4H10N+ 1 72.0808 -0.39
  91.0543 C7H7+ 1 91.0542 0.5
  92.0576 C2H8N2O2+ 1 92.058 -4.68
  105.0699 C8H9+ 1 105.0699 -0.02
  119.0491 C8H7O+ 1 119.0491 -0.75
  123.0805 C8H11O+ 1 123.0804 0.21
  131.0492 C9H7O+ 1 131.0491 0.32
  133.0649 C9H9O+ 1 133.0648 0.7
  162.1279 C11H16N+ 1 162.1277 1.34
  241.0074 C20H+ 1 241.0073 0.45
  242.0148 C20H2+ 1 242.0151 -1.35
  269.0383 C22H5+ 2 269.0386 -1.04
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0385 3495.7 31
  72.0807 8683.5 79
  91.0543 109553 999
  92.0576 72072.6 657
  105.0699 3226.3 29
  119.0491 10468.7 95
  123.0805 4333.1 39
  131.0492 1929.7 17
  133.0649 84586.6 771
  162.1279 4580.3 41
  241.0074 12361.5 112
  242.0148 8803.9 80
  269.0383 21192.4 193
//