ACCESSION: MSBNK-LCSB-LU071904
RECORD_TITLE: Carbimazole; LC-ESI-QFT; MS2; CE: 60; 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 6075
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6072
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 8197517.96875
MS$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$SPLASH: splash10-014i-4900000000-6166dd4b3c924a2305a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.76
56.0495 C3H6N+ 1 56.0495 0.51
57.0573 C3H7N+ 1 57.0573 0.39
58.995 C2H3S+ 1 58.995 -0.09
61.0107 C2H5S+ 1 61.0106 1.3
69.0448 C3H5N2+ 1 69.0447 0.97
70.0651 C4H8N+ 1 70.0651 -0.97
71.0604 C3H7N2+ 1 71.0604 0.03
73.0107 C3H5S+ 1 73.0106 0.21
74.0059 C2H4NS+ 1 74.0059 -0.43
79.0212 C2H7OS+ 1 79.0212 -0.18
81.0447 C4H5N2+ 1 81.0447 -0.48
82.0525 C4H6N2+ 1 82.0525 -0.23
83.0604 C4H7N2+ 1 83.0604 0.09
84.0807 C5H10N+ 1 84.0808 -0.45
85.0885 C5H11N+ 1 85.0886 -1.31
86.0059 C3H4NS+ 1 86.0059 -0.48
88.0216 C3H6NS+ 1 88.0215 0.27
100.009 C3H4N2S+ 1 100.009 -0.19
102.0373 C4H8NS+ 1 102.0372 1.49
109.0762 C6H9N2+ 1 109.076 1.17
111.0917 C6H11N2+ 1 111.0917 0.32
113.0167 C4H5N2S+ 1 113.0168 -0.77
114.0247 C4H6N2S+ 1 114.0246 0.54
115.0325 C4H7N2S+ 1 115.0324 0.11
128.0403 C5H8N2S+ 1 128.0403 -0.12
130.9819 C7HNS+ 1 130.9824 -4.05
141.0478 C6H9N2S+ 1 141.0481 -2.03
143.0638 C6H11N2S+ 1 143.0637 0.6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
54.0339 2567.7 1
56.0495 75748.2 42
57.0573 412547.9 231
58.995 17335.6 9
61.0107 6304.2 3
69.0448 4256 2
70.0651 9015.9 5
71.0604 23346.5 13
73.0107 4573.7 2
74.0059 150728.6 84
79.0212 3731.4 2
81.0447 2867.3 1
82.0525 9795 5
83.0604 45623.4 25
84.0807 5316.9 2
85.0885 4622.6 2
86.0059 2205.2 1
88.0216 279902.8 157
100.009 15027.3 8
102.0373 3440.9 1
109.0762 2615.1 1
111.0917 3335.2 1
113.0167 7695.8 4
114.0247 52382.2 29
115.0325 1778905.9 999
128.0403 3539.4 1
130.9819 3160.3 1
141.0478 2051.5 1
143.0638 63690.8 35
//
