ACCESSION: MSBNK-LCSB-LU027804
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 9198
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9195
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 POSITIVE
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 17.500 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 369.2173
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7493608.53125
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$SPLASH: splash10-052e-3900000000-1c768b4952624fa38cf6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.07
  79.0543 C6H7+ 1 79.0542 0.5
  91.0542 C7H7+ 1 91.0542 0.25
  93.0699 C7H9+ 1 93.0699 0.78
  95.0492 C6H7O+ 1 95.0491 0.74
  103.0543 C8H7+ 1 103.0542 0.33
  105.0699 C8H9+ 1 105.0699 -0.11
  109.065 C7H9O+ 1 109.0648 1.67
  119.0604 C7H7N2+ 1 119.0604 0.61
  123.0805 C8H11O+ 1 123.0804 0.25
  133.0648 C9H9O+ 1 133.0648 0.34
  133.0763 C8H9N2+ 1 133.076 2.27
  139.0752 C8H11O2+ 1 139.0754 -1.02
  149.0598 C9H9O2+ 1 149.0597 0.65
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0386 3788.1 99
  79.0543 3602 95
  91.0542 23885.6 630
  93.0699 10677.1 281
  95.0492 3685.5 97
  103.0543 3281.8 86
  105.0699 13404.4 353
  109.065 12396.4 327
  119.0604 7959.6 210
  123.0805 10080.7 266
  133.0648 16495.3 435
  133.0763 3444.2 90
  139.0752 4223.4 111
  149.0598 37856.2 999
//