ACCESSION: MSBNK-LCSB-LU027855
RECORD_TITLE: Methoxyfenozide; LC-ESI-QFT; MS2; CE: 75; 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 4749
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4745
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 60338336.88672
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$SPLASH: splash10-0a4j-0900000000-65daffc56da4a8f9f793
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.019 C6H3O- 1 91.0189 0.39
  93.0347 C6H5O- 1 93.0346 0.91
  105.071 C8H9- 1 105.071 -0.01
  106.0424 C7H6O- 1 106.0424 0.08
  118.0301 C7H4NO- 1 118.0298 1.88
  119.0503 C8H7O- 1 119.0502 0.91
  121.0295 C7H5O2- 1 121.0295 0.27
  121.0659 C8H9O- 1 121.0659 -0.17
  122.0374 C7H6O2- 1 122.0373 0.3
  132.0459 C8H6NO- 1 132.0455 3.2
  136.0405 C7H6NO2- 1 136.0404 0.58
  146.0248 C8H4NO2- 1 146.0248 0.41
  147.0324 C8H5NO2- 1 147.0326 -1.44
  147.0815 C10H11O- 1 147.0815 -0.07
  148.0405 C8H6NO2- 1 148.0404 0.54
  148.0768 C9H10NO- 1 148.0768 0.07
  149.0608 C9H9O2- 1 149.0608 -0.08
  204.1401 C13H18NO- 1 204.1394 3.58
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.019 95210.6 112
  93.0347 18689.5 22
  105.071 847832.1 999
  106.0424 9750.9 11
  118.0301 38871.9 45
  119.0503 8185.8 9
  121.0295 139743.8 164
  121.0659 27556.9 32
  122.0374 56457.8 66
  132.0459 5303.4 6
  136.0405 15992.6 18
  146.0248 206594.2 243
  147.0324 6879.1 8
  147.0815 10524.7 12
  148.0405 19117 22
  148.0768 16209.6 19
  149.0608 525503.2 619
  204.1401 4805.9 5
//