ACCESSION: MSBNK-CASMI_2016-SM843301
RECORD_TITLE: Methiocarb; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8433

CH$NAME: Methiocarb
CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.08235
CH$SMILES: CNC(=O)Oc1cc(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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.070 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 276.0816
MS$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 2.3.1

PK$SPLASH: splash10-00xr-0900000000-22c06bb67ebf74b76c38
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.33
  67.0544 C5H7+ 1 67.0542 2.2
  77.0385 C6H5+ 1 77.0386 -0.67
  79.0541 C6H7+ 1 79.0542 -1.4
  91.0542 C7H7+ 1 91.0542 -0.51
  93.0699 C7H9+ 1 93.0699 -0.28
  95.0492 C6H7O+ 1 95.0491 0.12
  95.0855 C7H11+ 1 95.0855 -0.13
  103.0541 C8H7+ 1 103.0542 -1.06
  105.0448 C6H5N2+ 1 105.0447 0.82
  107.0491 C7H7O+ 1 107.0491 -0.44
  109.065 C7H9O+ 1 109.0648 1.54
  121.0648 C8H9O+ 1 121.0648 -0.21
  122.0726 C8H10O+ 1 122.0726 -0.19
  123.0805 C8H11O+ 1 123.0804 0.31
  139.0753 C8H11O2+ 1 139.0754 -0.36
  141.0734 C8H13S+ 1 141.0732 0.93
  153.037 C8H9OS+ 1 153.0369 1.09
  153.091 C9H13O2+ 1 153.091 -0.14
  154.0446 C8H10OS+ 1 154.0447 -0.78
  169.0681 C9H13OS+ 1 169.0682 -0.21
  226.0896 C11H16NO2S+ 1 226.0896 0.01
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0388 336464.2 4
  67.0544 83133 1
  77.0385 818147.2 9
  79.0541 150179 1
  91.0542 4205415.5 50
  93.0699 8579418 103
  95.0492 1201635.6 14
  95.0855 191422.7 2
  103.0541 154932.6 1
  105.0448 362659.6 4
  107.0491 1405719.8 17
  109.065 100917 1
  121.0648 82437304 999
  122.0726 20691862 250
  123.0805 1039945.1 12
  139.0753 237274.7 2
  141.0734 337832.2 4
  153.037 648829.2 7
  153.091 1367759.4 16
  154.0446 1017839.9 12
  169.0681 76492496 926
  226.0896 463539.2 5
//