ACCESSION: MSBNK-LCSB-LU071901
RECORD_TITLE: Carbimazole; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8326645
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$SPLASH: splash10-014i-0900000000-75995f3dad6bac9d9fb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.37
  57.0573 C3H7N+ 1 57.0573 -0.55
  74.0059 C2H4NS+ 1 74.0059 0.6
  83.0602 C4H7N2+ 1 83.0604 -1.56
  88.0215 C3H6NS+ 1 88.0215 -0.6
  102.0372 C4H8NS+ 1 102.0372 0.07
  111.0915 C6H11N2+ 1 111.0917 -1.26
  114.0245 C4H6N2S+ 1 114.0246 -1.26
  115.0324 C4H7N2S+ 1 115.0324 -0.29
  141.0481 C6H9N2S+ 1 141.0481 -0.3
  143.0637 C6H11N2S+ 1 143.0637 -0.04
  159.0223 C5H7N2O2S+ 1 159.0223 -0.12
  187.0536 C7H11N2O2S+ 1 187.0536 -0.07
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0495 2778 1
  57.0573 12432.1 5
  74.0059 9226.3 4
  83.0602 2648 1
  88.0215 45983.9 20
  102.0372 5524.2 2
  111.0915 3162.6 1
  114.0245 10122.9 4
  115.0324 2251171.2 999
  141.0481 2987.5 1
  143.0637 666382.7 295
  159.0223 125029.5 55
  187.0536 586030.4 260
//