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MassBank Record: MSBNK-LCSB-LU075205

Dimetilan; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU075205
RECORD_TITLE: Dimetilan; 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 752
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6894
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6893
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Dimetilan
CH$NAME: [1-(dimethylcarbamoyl)-5-methylpyrazol-3-yl] N,N-dimethylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H16N4O3
CH$EXACT_MASS: 240.1222
CH$SMILES: CN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1
CH$IUPAC: InChI=1S/C10H16N4O3/c1-7-6-8(17-10(16)13(4)5)11-14(7)9(15)12(2)3/h6H,1-5H3
CH$LINK: CAS 644-64-4
CH$LINK: PUBCHEM CID:12572
CH$LINK: INCHIKEY RDBIYWSVMRVKSG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 12052

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13.181 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 241.1295
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18141886.1875
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$SPLASH: splash10-00di-9000000000-71993a6d2ba51f74c92b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.17
  72.0443 C3H6NO+ 1 72.0444 -1.04
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  56.0131 90975.4 14
  72.0443 6169878.5 999
//

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