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MassBank Record: MSBNK-LCSB-LU071902

Carbimazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU071902
RECORD_TITLE: Carbimazole; LC-ESI-QFT; MS2; CE: 30; 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 719
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 6102
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6100
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Carbimazole
CH$NAME: ethyl 3-methyl-2-sulfanylideneimidazole-1-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H10N2O2S
CH$EXACT_MASS: 186.0463
CH$SMILES: CCOC(=O)N1C=CN(C)C1=S
CH$IUPAC: InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3
CH$LINK: CAS 22232-54-8
CH$LINK: CHEBI 617099
CH$LINK: KEGG D07616
CH$LINK: PUBCHEM CID:31072
CH$LINK: INCHIKEY CFOYWRHIYXMDOT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 28829

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.592 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 187.0536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6813998.3125
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$SPLASH: splash10-014i-0900000000-79aa5de7e948109da755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1.12
  57.0573 C3H7N+ 1 57.0573 -0.48
  74.0058 C2H4NS+ 1 74.0059 -0.64
  83.0603 C4H7N2+ 1 83.0604 -0.92
  84.081 C5H10N+ 1 84.0808 2.09
  85.0887 C5H11N+ 1 85.0886 1.02
  88.0216 C3H6NS+ 1 88.0215 0.27
  102.0373 C4H8NS+ 1 102.0372 1.27
  111.0916 C6H11N2+ 1 111.0917 -0.91
  114.0247 C4H6N2S+ 1 114.0246 0.81
  115.0325 C4H7N2S+ 1 115.0324 0.04
  141.0479 C6H9N2S+ 1 141.0481 -1.49
  143.0638 C6H11N2S+ 1 143.0637 0.28
  159.0223 C5H7N2O2S+ 1 159.0223 0.17
  187.0537 C7H11N2O2S+ 1 187.0536 0.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 4219.6 1
  57.0573 19955.7 7
  74.0058 14648.3 5
  83.0603 5693.2 2
  84.081 2679.7 1
  85.0887 2771.2 1
  88.0216 64787.1 25
  102.0373 5530 2
  111.0916 3427.5 1
  114.0247 17299.6 6
  115.0325 2513111 999
  141.0479 4152.1 1
  143.0638 645940.2 256
  159.0223 105705 42
  187.0537 373865.9 148
//

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