ACCESSION: MSBNK-LCSB-LU071903
RECORD_TITLE: Carbimazole; 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 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 6087
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6085
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 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$CHROMATOGRAPHY: RETENTION_TIME 11.592 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6447312.375
MS$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$SPLASH: splash10-014i-1900000000-812864ce36b4b3102ea1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.78
57.0573 C3H7N+ 1 57.0573 0.25
58.995 C2H3S+ 1 58.995 -0.74
61.0106 C2H5S+ 1 61.0106 -1.08
70.065 C4H8N+ 1 70.0651 -1.4
71.0603 C3H7N2+ 1 71.0604 -0.61
74.0059 C2H4NS+ 1 74.0059 -0.53
79.0213 C2H7OS+ 1 79.0212 0.78
82.0526 C4H6N2+ 1 82.0525 0.14
83.0604 C4H7N2+ 1 83.0604 -0.19
84.0807 C5H10N+ 1 84.0808 -1.45
85.0886 C5H11N+ 1 85.0886 0.58
88.0216 C3H6NS+ 1 88.0215 0.35
100.0091 C3H4N2S+ 1 100.009 1.18
102.0372 C4H8NS+ 1 102.0372 -0.45
111.0918 C6H11N2+ 1 111.0917 0.73
113.0169 C4H5N2S+ 1 113.0168 0.65
114.0246 C4H6N2S+ 1 114.0246 0.14
115.0325 C4H7N2S+ 1 115.0324 0.04
128.0404 C5H8N2S+ 1 128.0403 1.19
141.0482 C6H9N2S+ 1 141.0481 0.78
143.0638 C6H11N2S+ 1 143.0637 0.17
159.0224 C5H7N2O2S+ 1 159.0223 0.75
187.0536 C7H11N2O2S+ 1 187.0536 -0.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
56.0495 20955 8
57.0573 141515.2 57
58.995 3408.7 1
61.0106 5641.3 2
70.065 4595.7 1
71.0603 8493 3
74.0059 84844.1 34
79.0213 3457.5 1
82.0526 2985 1
83.0604 19971.6 8
84.0807 7092.8 2
85.0886 6045.2 2
88.0216 180856.5 73
100.0091 5587.3 2
102.0372 5784.5 2
111.0918 5284.7 2
113.0169 3488.8 1
114.0246 38483.2 15
115.0325 2444686 999
128.0404 4658.7 1
141.0482 5636.1 2
143.0638 247423.4 101
159.0224 15913.7 6
187.0536 23366.3 9
//
