ACCESSION: MSBNK-Athens_Univ-AU261901
RECORD_TITLE: Methomyl; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
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 2619

CH$NAME: Methomyl
CH$NAME: Lannate
CH$NAME: methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₀N₂O₂S
CH$EXACT_MASS: 162.0462986
CH$SMILES: CNC(=O)O\N=C(/C)SC
CH$IUPAC: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
CH$LINK: CAS 1708-41-4
CH$LINK: CHEBI 6835
CH$LINK: KEGG C11196
CH$LINK: PUBCHEM CID:5353758
CH$LINK: INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N
CH$LINK: CHEMSPIDER 4510206

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 4.077 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$FOCUSED_ION: BASE_PEAK 163.0526
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0536
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$SPLASH: splash10-03di-0900000000-dbe9637764c2b5d02189
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.0308 C3H8NOS+ 1 106.0321 -12.51
  122.0256 C3H8NO2S+ 1 122.027 -11.32
  163.0525 C5H11N2O2S+ 1 163.0536 -6.69
  164.0547 C4[13]CH11N2O2S+ 1 164.0575 -16.85
  165.0499 C5H11N2O2[34]S+ 1 165.0499 0.08
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  106.0308 340 41
  122.0256 1084 132
  163.0525 8172 999
  164.0547 588 71
  165.0499 536 65
//