MassBank Record: UF405702



 Methiocarb; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405702
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4057

CH$NAME: Methiocarb CH$NAME: Mercaptodimethur CH$NAME: (3,5-Dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H15NO2S CH$EXACT_MASS: 225.0823 CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 716-16-5 CH$LINK: CHEBI 38508 CH$LINK: KEGG C18651 CH$LINK: PUBCHEM CID:16248 CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 15417
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 24.497 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.0894 MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00dl-6900000000-7aa3b43100afab8265c7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0385 C6H5+ 1 77.0386 -1.37 91.0542 C7H7+ 1 91.0542 -0.71 93.0698 C7H9+ 1 93.0699 -0.76 121.0647 C8H9O+ 1 121.0648 -0.61 122.0725 C8H10O+ 1 122.0726 -0.64 154.0449 C8H10OS+ 1 154.0447 1.47 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 77.0385 14111.9 295 91.0542 28448.5 596 93.0698 15869.2 332 121.0647 47632.5 999 122.0725 33045.9 693 154.0449 3486.8 73 //