ACCESSION: MSBNK-Athens_Univ-AU258006
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.9-28.4 eV
AC$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 9.381 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$FOCUSED_ION: BASE_PEAK 226.0893
MS$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$SPLASH: splash10-00di-1900000000-39657db6a64a93e2659e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.038 C6H5+ 1 77.0386 -7.66
  91.0543 C7H7+ 1 91.0542 0.8
  93.0703 C7H9+ 1 93.0699 4.38
  94.0733 C6[13]CH9+ 1 94.0738 -4.64
  95.0495 C6H7O+ 1 95.0491 3.86
  95.0857 C7H11+ 1 95.0855 1.94
  107.0495 C7H7O+ 1 107.0491 3.74
  121.0647 C8H9O+ 1 121.0648 -0.53
  122.0716 C8H10O+ 1 122.0726 -8.17
  123.0767 C7[13]CH10O+ 1 123.0765 1.62
  139.0748 C8H11O2+ 1 139.0754 -4.24
  141.0725 C8H13S+ 2 141.0732 -5.34
  153.0361 C8H9OS+ 2 153.0369 -4.93
  153.0894 C9H13O2+ 1 153.091 -10.58
  154.043 C8H10OS+ 2 154.0447 -10.85
  169.0673 C9H13OS+ 1 169.0682 -5.08
  170.0702 C8[13]CH13OS+ 1 170.0721 -10.9
  171.0634 C9H13O[34]S+ 1 171.0645 -6.73
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  77.038 2016 7
  91.0543 16540 64
  93.0703 39308 154
  94.0733 2956 11
  95.0495 4892 19
  95.0857 1456 5
  107.0495 3652 14
  121.0647 254640 999
  122.0716 112716 442
  123.0767 10724 42
  139.0748 7672 30
  141.0725 2296 9
  153.0361 6480 25
  153.0894 1284 5
  154.043 11520 45
  169.0673 163824 642
  170.0702 20084 78
  171.0634 6424 25
//