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MassBank Record: MSBNK-LCSB-LU071905

Carbimazole; 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-LU071905
RECORD_TITLE: Carbimazole; 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 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 6076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6074
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 8299102.4375
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$SPLASH: splash10-066r-9600000000-5b8168952f879ac3d550
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 0.21
  56.0495 C3H6N+ 1 56.0495 1.12
  57.0573 C3H7N+ 1 57.0573 0.86
  58.9951 C2H3S+ 1 58.995 0.94
  61.0107 C2H5S+ 1 61.0106 1.17
  69.0448 C3H5N2+ 1 69.0447 0.64
  70.0651 C4H8N+ 1 70.0651 0.34
  70.995 C3H3S+ 1 70.995 -0.4
  71.0604 C3H7N2+ 1 71.0604 0.24
  73.0107 C3H5S+ 1 73.0106 1.36
  74.0059 C2H4NS+ 1 74.0059 0.4
  81.0449 C4H5N2+ 1 81.0447 1.69
  82.0526 C4H6N2+ 1 82.0525 0.7
  83.0604 C4H7N2+ 1 83.0604 0.64
  84.0808 C5H10N+ 1 84.0808 0.82
  86.0059 C3H4NS+ 1 86.0059 0.32
  88.0216 C3H6NS+ 1 88.0215 0.96
  97.0076 H5N2O2S+ 1 97.0066 10.14
  100.009 C3H4N2S+ 1 100.009 0.57
  109.0762 C6H9N2+ 1 109.076 1.38
  111.0919 C6H11N2+ 1 111.0917 1.97
  113.0169 C4H5N2S+ 1 113.0168 0.92
  114.0248 C4H6N2S+ 1 114.0246 1.61
  115.0326 C4H7N2S+ 1 115.0324 0.97
  128.0402 C5H8N2S+ 1 128.0403 -0.48
  130.982 C7HNS+ 1 130.9824 -3.35
  143.0639 C6H11N2S+ 1 143.0637 1.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  54.0338 2834.9 3
  56.0495 131476.8 152
  57.0573 589766.8 685
  58.9951 27914.9 32
  61.0107 6822.7 7
  69.0448 7744 8
  70.0651 10599.3 12
  70.995 2564.8 2
  71.0604 30205.5 35
  73.0107 4180.5 4
  74.0059 167402.2 194
  81.0449 6871.9 7
  82.0526 21070.1 24
  83.0604 61461.1 71
  84.0808 2975.5 3
  86.0059 6149.9 7
  88.0216 248100.5 288
  97.0076 2398.9 2
  100.009 26002.6 30
  109.0762 3307.6 3
  111.0919 1924.7 2
  113.0169 13968.7 16
  114.0248 41369.1 48
  115.0326 860029.9 999
  128.0402 2616.2 3
  130.982 2754.5 3
  143.0639 9650.6 11
//

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