ACCESSION: MSBNK-Athens_Univ-AU258004
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 9.406 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$FOCUSED_ION: BASE_PEAK 226.089
MS$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$SPLASH: splash10-00di-0900000000-cd9ea5b0bb9ebbc3ca61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0497 C7H7O+ 1 107.0491 4.87
  120.0556 C8H8O+ 1 120.057 -11.07
  121.0641 C8H9O+ 1 121.0648 -6.02
  122.0715 C8H10O+ 1 122.0726 -9.54
  123.0756 C7[13]CH10O+ 1 123.0765 -7.26
  125.0401 C10H5+ 2 125.0386 12.22
  126.0486 C7H10S+ 2 126.0498 -9.49
  135.0245 C11H3+ 2 135.0229 11.67
  136.0324 C11H4+ 2 136.0308 12.2
  139.0201 C7H7OS+ 2 139.0212 -8.3
  153.0365 C8H9OS+ 2 153.0369 -2.19
  154.0429 C8H10OS+ 2 154.0447 -11.92
  155.0466 C7[13]CH10OS+ 1 155.0486 -12.9
  156.038 C8H10O[34]S+ 1 156.041 -19.39
  169.0668 C9H13OS+ 1 169.0682 -7.92
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  107.0497 784 16
  120.0556 744 16
  121.0641 46344 999
  122.0715 41188 887
  123.0756 4452 95
  125.0401 824 17
  126.0486 644 13
  135.0245 1036 22
  136.0324 364 7
  139.0201 1652 35
  153.0365 1964 42
  154.0429 8944 192
  155.0466 1016 21
  156.038 388 8
  169.0668 752 16
//