ACCESSION: MSBNK-LCSB-LU027852
RECORD_TITLE: Methoxyfenozide; LC-ESI-QFT; MS2; CE: 30; 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 4851
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4847
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 61625222.18359
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$SPLASH: splash10-0002-0900000000-7e23593fa91af07f6817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0709 C8H9- 1 105.071 -0.44
  146.0248 C8H4NO2- 1 146.0248 0.51
  149.0607 C9H9O2- 1 149.0608 -1
  165.0557 C9H9O3- 1 165.0557 -0.33
  189.0666 C10H9N2O2- 1 189.067 -2.1
  204.1392 C13H18NO- 1 204.1394 -0.75
  295.1082 C17H15N2O3- 1 295.1088 -2.22
  310.1332 C18H18N2O3- 1 310.1323 2.77
  311.1401 C18H19N2O3- 1 311.1401 0.08
  367.2023 C22H27N2O3- 1 367.2027 -1.1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  105.0709 858499.1 28
  146.0248 131941.4 4
  149.0607 30434422 999
  165.0557 576366.1 18
  189.0666 36582.8 1
  204.1392 781342.3 25
  295.1082 66135.2 2
  310.1332 51048.3 1
  311.1401 468192 15
  367.2023 619887.1 20
//