ACCESSION: MSBNK-LCSB-LU027856
RECORD_TITLE: Methoxyfenozide; 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 278
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4744
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4743
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Methoxyfenozide
CH$NAME: N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₈N₂O₃
CH$EXACT_MASS: 368.2100
CH$SMILES: COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1C
CH$IUPAC: InChI=1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
CH$LINK: CAS 161050-58-4
CH$LINK: CHEBI 38449
CH$LINK: KEGG C18525
CH$LINK: PUBCHEM CID:105010
CH$LINK: INCHIKEY QCAWEPFNJXQPAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94755

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 17.518 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 307.0977
MS$FOCUSED_ION: PRECURSOR_M/Z 367.2027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 57543966.86523
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$SPLASH: splash10-0597-2900000000-e24f5277a99b8be2232f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.48
  105.071 C8H9- 1 105.071 -0.01
  106.0423 C7H6O- 1 106.0424 -1.21
  118.0299 C7H4NO- 1 118.0298 0.78
  121.0295 C7H5O2- 1 121.0295 0.09
  121.066 C8H9O- 1 121.0659 1.09
  122.0374 C7H6O2- 1 122.0373 0.24
  136.0403 C7H6NO2- 1 136.0404 -0.66
  146.0248 C8H4NO2- 1 146.0248 0.51
  147.0323 C8H5NO2- 1 147.0326 -2.07
  148.0403 C8H6NO2- 1 148.0404 -0.8
  149.0608 C9H9O2- 1 149.0608 0.03
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.019 191081 999
  105.071 162883.5 851
  106.0423 12697.4 66
  118.0299 45316.3 236
  121.0295 124040.9 648
  121.066 8947.5 46
  122.0374 12409.1 64
  136.0403 14848.4 77
  146.0248 124663.5 651
  147.0323 7487.7 39
  148.0403 11414.6 59
  149.0608 60943.4 318
//