MassBank Record: UF405704



 Methiocarb; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405704
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 55; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-014i-0900000000-c826f835fc5906dfbe30 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.054 C7H7+ 1 91.0542 -2.97 121.0648 C8H9O+ 1 121.0648 0.46 148.0757 C9H10NO+ 1 148.0757 0.36 169.0681 C9H13OS+ 1 169.0682 -0.6 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 91.054 3309.5 8 121.0648 8957.1 24 148.0757 6016.6 16 169.0681 370352 999 //