ACCESSION: MSBNK-LCSB-LU027853
RECORD_TITLE: Methoxyfenozide; 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 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 4756
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4754
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 54740583.62891
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$SPLASH: splash10-0002-0900000000-bd484901aac4d0bdb718
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0346 C6H5O- 1 93.0346 0.26
  105.0709 C8H9- 1 105.071 -0.37
  107.0502 C7H7O- 1 107.0502 -0.04
  108.0218 C6H4O2- 1 108.0217 1.19
  121.0294 C7H5O2- 1 121.0295 -0.92
  121.0659 C8H9O- 1 121.0659 0.08
  122.0373 C7H6O2- 1 122.0373 -0.32
  146.0248 C8H4NO2- 1 146.0248 0.3
  148.0405 C8H6NO2- 1 148.0404 0.65
  148.0769 C9H10NO- 1 148.0768 1
  149.0607 C9H9O2- 1 149.0608 -0.79
  163.0511 C8H7N2O2- 1 163.0513 -1.22
  165.0557 C9H9O3- 1 165.0557 -0.14
  189.0666 C10H9N2O2- 1 189.067 -2.1
  204.1393 C13H18NO- 1 204.1394 -0.6
  309.1247 C18H17N2O3- 1 309.1245 0.85
  311.1405 C18H19N2O3- 1 311.1401 1.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  93.0346 71096.9 3
  105.0709 3971386.2 216
  107.0502 18744.3 1
  108.0218 24342.2 1
  121.0294 35135.8 1
  121.0659 139925.1 7
  122.0373 199792 10
  146.0248 319123.2 17
  148.0405 25729.1 1
  148.0769 139246.5 7
  149.0607 18294432 999
  163.0511 30441.4 1
  165.0557 182483.2 9
  189.0666 48648.8 2
  204.1393 481474.4 26
  309.1247 54604.1 2
  311.1405 55995.6 3
//