MassBank Record: AU206304

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Methiocarb-sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU206304
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2063

CH$NAME: Methiocarb-sulfoxide CH$NAME: Mesurol sulfoxide CH$NAME: (3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C11H15NO3S CH$EXACT_MASS: 241.0772643 CH$SMILES: CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O CH$IUPAC: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13) CH$LINK: CAS 2635-10-1 CH$LINK: CHEBI 83542 CH$LINK: PUBCHEM CID:17521 CH$LINK: INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 16568 CH$LINK: COMPTOX DTXSID8042139
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 242.0844 MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0fk9-0900000000-d1ae393419e7d50734c0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0641 C8H9O+ 1 121.0648 -5.8 122.072 C8H10O+ 1 122.0726 -5.18 123.0433 C7H7O2+ 1 123.0441 -6.29 123.0753 C7[13]CH10O+ 1 123.076 -5.69 125.041 C7H9S+ 2 125.0419 -7.23 137.0589 C8H9O2+ 1 137.0597 -5.55 138.0662 C8H10O2+ 1 138.0675 -9.7 151.0199 C8H7OS+ 1 151.0212 -8.6 152.0278 C8H8OS+ 1 152.029 -7.89 153.0359 C8H9OS+ 2 153.0369 -6.24 154.0389 C7[13]CH9OS+ 2 154.0399 -6.49 155.0318 C8H9O[34]S+ 2 155.0338 -12.9 168.0593 C9H12OS+ 1 168.0603 -5.94 169.0625 C8[13]CH12OS+ 1 169.0634 -5.32 170.0387 C8H10O2S+ 2 170.0396 -5.2 171.0417 C7[13]CH10O2S+ 1 171.0427 -5.85 172.0346 C8H10O2[34]S+ 1 172.0369 -13.37 185.062 C9H13O2S+ 1 185.0631 -5.72 186.0653 C8[13]CH13O2S+ 1 186.0662 -4.84 187.0595 C9H13O2[34]S+ 1 187.0605 -5.35 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 121.0641 68204 98 122.072 503436 722 123.0433 4220 6 123.0753 37572 53 125.041 4376 6 137.0589 3700 5 138.0662 8832 12 151.0199 21480 31 152.0278 63284 91 153.0359 696044 999 154.0389 40604 58 155.0318 16604 23 168.0593 265564 381 169.0625 20812 29 170.0387 360736 517 171.0417 29232 42 172.0346 11080 16 185.062 36936 53 186.0653 4068 5 187.0595 1724 2 //