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MassBank Record: MSBNK-LCSB-LU027803

Methoxyfenozide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU027803
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 9204
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9202
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.500 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 8137486.5625
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$SPLASH: splash10-0002-0900000000-0dfc9fe347c1349f2375
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0807 C4H10N+ 1 72.0808 -0.96
  91.0543 C7H7+ 1 91.0542 0.5
  93.07 C7H9+ 1 93.0699 1.43
  105.0701 C8H9+ 1 105.0699 2.51
  119.0604 C7H7N2+ 1 119.0604 0.35
  123.0806 C8H11O+ 1 123.0804 1.36
  133.0649 C9H9O+ 1 133.0648 0.46
  133.076 C8H9N2+ 1 133.076 0.09
  139.0753 C8H11O2+ 1 139.0754 -0.25
  149.0599 C9H9O2+ 1 149.0597 1.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  72.0807 2690.8 29
  91.0543 5152.3 57
  93.07 4558.6 50
  105.0701 2867.9 31
  119.0604 3276.9 36
  123.0806 2451.8 27
  133.0649 30586.6 340
  133.076 2034.7 22
  139.0753 2239.3 24
  149.0599 89796.3 999
//

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