MassBank Record: MSBNK-LCSB-LU091601
ACCESSION: MSBNK-LCSB-LU091601
RECORD_TITLE: Methiuron; 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 916
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7525
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7522
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Methiuron
CH$NAME: N,N-dimethyl-N'-(3-methylphenyl)carbamimidothioic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H14N2S
CH$EXACT_MASS: 194.0878
CH$SMILES: CN(C)C(=S)NC1=CC(C)=CC=C1
CH$IUPAC: InChI=1S/C10H14N2S/c1-8-5-4-6-9(7-8)11-10(13)12(2)3/h4-7H,1-3H3,(H,11,13)
CH$LINK: CAS
21540-35-2
CH$LINK: CHEBI
82209
CH$LINK: CHEMSPIDER
2298801
CH$LINK: INCHIKEY
MMCJEAKINANSOL-UHFFFAOYSA-N
CH$LINK: KEGG
C19086
CH$LINK: PUBCHEM
CID:3034319
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.286 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 195.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10177035.125
MS$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$SPLASH: splash10-000i-9400000000-65b24496d08bd6077f04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0107 C2H5S+ 1 61.0106 0.13
72.9979 C2H3NS+ 1 72.9981 -2.01
88.0215 C3H6NS+ 1 88.0215 -0.48
150.0372 C8H8NS+ 1 150.0372 -0.15
161.1073 C10H13N2+ 1 161.1073 -0.25
180.9841 C10HN2S+ 1 180.9855 -7.87
195.095 C10H15N2S+ 1 195.095 -0.06
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
61.0107 4667.3 1
72.9979 13565.5 2
88.0215 4644855 999
150.0372 320475.2 68
161.1073 5101.8 1
180.9841 255369.2 54
195.095 1699530.8 365
//