ACCESSION: MSBNK-Athens_Univ-AU258005
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2580

CH$NAME: Methiocarb
CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823497
CH$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$LINK: CHEMSPIDER 15417
CH$LINK: COMPTOX DTXSID3032626

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 9.397 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$FOCUSED_ION: BASE_PEAK 226.0892
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-9d19068f46e18731f4d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.051 C4H11OS+ 2 107.0525 -14.29
  108.0565 C7H8O+ 1 108.057 -4.63
  111.0258 C6H7S+ 1 111.0263 -4.36
  121.0636 C8H9O+ 1 121.0648 -9.57
  122.0708 C8H10O+ 1 122.0726 -14.94
  123.0761 C7[13]CH10O+ 1 123.0765 -3.7
  125.0413 C7H9S+ 2 125.0419 -5.34
  126.0484 C7H10S+ 2 126.0498 -10.85
  135.0253 C8H7S+ 2 135.0263 -7.74
  137.0039 C7H5OS+ 2 137.0056 -12.2
  139.0201 C7H7OS+ 2 139.0212 -8.27
  153.0353 C8H9OS+ 2 153.0369 -10.05
  154.0425 C11H6O+ 2 154.0413 7.78
  155.0465 C10[13]CH6O+ 1 155.0452 8.54
  169.0347 C8H9O2S+ 1 169.0318 17.51
  170.0329 C11H6O2+ 1 170.0362 -19.33
  198.9727 C10HNO2S+ 1 198.9723 2.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.051 756 29
  108.0565 304 12
  111.0258 324 12
  121.0636 25220 999
  122.0708 10844 429
  123.0761 1456 57
  125.0413 1128 44
  126.0484 460 18
  135.0253 1904 75
  137.0039 304 12
  139.0201 1540 61
  153.0353 596 23
  154.0425 2332 92
  155.0465 332 13
  169.0347 384 15
  170.0329 332 13
  198.9727 412 16
//