ACCESSION: MSBNK-LCSB-LU071906
RECORD_TITLE: Carbimazole; LC-ESI-QFT; MS2; CE: 90; 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 6042
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6040
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 7304286.71875
MS$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$SPLASH: splash10-0a4i-9300000000-6dbe6e0a2f5221d7d509
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.36
56.0495 C3H6N+ 1 56.0495 0.17
57.0573 C3H7N+ 1 57.0573 0.05
58.995 C2H3S+ 1 58.995 0.04
61.0107 C2H5S+ 1 61.0106 0.24
69.0447 C3H5N2+ 1 69.0447 -1.02
70.065 C4H8N+ 1 70.0651 -1.18
70.9949 C3H3S+ 1 70.995 -1.04
71.0604 C3H7N2+ 1 71.0604 -0.18
74.0058 C2H4NS+ 1 74.0059 -0.64
79.0213 C2H7OS+ 1 79.0212 0.98
81.0447 C4H5N2+ 1 81.0447 -0.1
82.0526 C4H6N2+ 1 82.0525 0.32
83.0604 C4H7N2+ 1 83.0604 -0.19
86.0059 C3H4NS+ 1 86.0059 -0.48
88.0216 C3H6NS+ 1 88.0215 0.09
97.0078 H5N2O2S+ 1 97.0066 11.71
100.009 C3H4N2S+ 1 100.009 0.03
109.076 C6H9N2+ 1 109.076 0.19
113.0167 C4H5N2S+ 1 113.0168 -0.84
114.0247 C4H6N2S+ 1 114.0246 0.27
115.0325 C4H7N2S+ 1 115.0324 0.18
130.9817 C7HNS+ 1 130.9824 -5.22
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
54.0338 5930.7 10
56.0495 176675.8 301
57.0573 585832.5 999
58.995 45479.1 77
61.0107 7013.4 11
69.0447 14083.2 24
70.065 8554.1 14
70.9949 1777.1 3
71.0604 33181.2 56
74.0058 113934.9 194
79.0213 2553.5 4
81.0447 13336 22
82.0526 26523 45
83.0604 54496.3 92
86.0059 7784.7 13
88.0216 184185.3 314
97.0078 2828.9 4
100.009 29447.3 50
109.076 1892 3
113.0167 13858.8 23
114.0247 32757.6 55
115.0325 365850 623
130.9817 1811 3
//
