ACCESSION: MSBNK-LCSB-LU027854
RECORD_TITLE: Methoxyfenozide; LC-ESI-QFT; MS2; CE: 60; 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 4782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4777
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 54106574.67773
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$SPLASH: splash10-052b-0900000000-fec391987d5e7c7f9645
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0296 C3H5O2- 1 73.0295 1.52
  91.019 C6H3O- 1 91.0189 0.39
  93.0347 C6H5O- 1 93.0346 0.67
  94.0425 C6H6O- 1 94.0424 0.46
  97.0661 C6H9O- 1 97.0659 2.13
  105.071 C8H9- 1 105.071 0.36
  106.0424 C7H6O- 1 106.0424 -0.14
  107.0504 C7H7O- 1 107.0502 1.24
  108.0217 C6H4O2- 1 108.0217 -0.15
  118.0301 C7H4NO- 1 118.0298 2.27
  119.0502 C8H7O- 1 119.0502 -0.05
  121.0296 C7H5O2- 1 121.0295 0.46
  121.0659 C8H9O- 1 121.0659 0.46
  122.0374 C7H6O2- 1 122.0373 0.37
  132.0457 C8H6NO- 1 132.0455 1.7
  136.0406 C7H6NO2- 1 136.0404 1.7
  136.0527 C8H8O2- 1 136.053 -1.69
  145.0775 C9H9N2- 1 145.0771 2.71
  146.0249 C8H4NO2- 1 146.0248 0.72
  147.0329 C8H5NO2- 1 147.0326 1.88
  147.0817 C10H11O- 1 147.0815 1.18
  148.0405 C8H6NO2- 1 148.0404 0.65
  148.0769 C9H10NO- 1 148.0768 0.69
  149.0608 C9H9O2- 1 149.0608 0.03
  162.0564 C9H8NO2- 1 162.0561 1.84
  163.0512 C8H7N2O2- 1 163.0513 -0.66
  165.0558 C9H9O3- 1 165.0557 0.23
  189.0673 C10H9N2O2- 1 189.067 1.77
  204.1394 C13H18NO- 1 204.1394 0.14
  309.1244 C18H17N2O3- 1 309.1245 -0.34
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  73.0296 6167.7 1
  91.019 28184.7 6
  93.0347 61263 13
  94.0425 12611.2 2
  97.0661 6830.7 1
  105.071 2999464.5 662
  106.0424 25642.4 5
  107.0504 17988.7 3
  108.0217 20573 4
  118.0301 19664.8 4
  119.0502 7611.1 1
  121.0296 113635.8 25
  121.0659 111887.1 24
  122.0374 172283.7 38
  132.0457 9260.6 2
  136.0406 17543.7 3
  136.0527 9363.6 2
  145.0775 10078.4 2
  146.0249 346287.9 76
  147.0329 11424.8 2
  147.0817 10050.6 2
  148.0405 25630.1 5
  148.0769 84080.5 18
  149.0608 4523446.5 999
  162.0564 10956 2
  163.0512 11491.8 2
  165.0558 27277.3 6
  189.0673 26677.8 5
  204.1394 86725 19
  309.1244 15157 3
//