ACCESSION: MSBNK-Athens_Univ-AU261906
RECORD_TITLE: Methomyl; LC-ESI-QTOF; MS2; CE: Ramp 16.7-25.0 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.7-25.0 eV
AC$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 4.106 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$FOCUSED_ION: BASE_PEAK 88.0216
MS$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$SPLASH: splash10-052r-9000000000-242948d80351baf2f8f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9797 CHS+ 1 44.9793 7.7
  46.9947 CH3S+ 1 46.995 -7.2
  56.049 C3H6N+ 1 56.0495 -8.94
  58.0281 C2H4NO+ 1 58.0287 -10.83
  59.032 C[13]CH4NO+ 1 59.0326 -11.56
  61.01 C2H5S+ 1 61.0106 -10.86
  65.0048 CH5OS+ 1 65.0056 -11.8
  71.9896 C2H2NS+ 1 71.9902 -8.57
  72.9977 C2H3NS+ 1 72.9981 -5.75
  74.9934 C2H3N[34]S+ 1 74.9944 -13.51
  88.0215 C3H6NS+ 1 88.0215 -0.02
  89.0244 C2[13]CH6NS+ 1 89.0254 -12.23
  90.0174 C3H6N[34]S+ 1 90.0179 -5.28
  106.0333 C3H8NOS+ 1 106.0321 11.66
  107.0349 C2[13]CH8NOS+ 1 107.036 -10.06
  108.0285 C3H8NO[34]S+ 1 108.0285 0.15
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.9797 8988 48
  46.9947 14780 79
  56.049 28824 155
  58.0281 60612 326
  59.032 1128 6
  61.01 16468 88
  65.0048 12988 70
  71.9896 2224 11
  72.9977 48496 261
  74.9934 2432 13
  88.0215 185260 999
  89.0244 5656 30
  90.0174 4996 26
  106.0333 35388 190
  107.0349 1316 7
  108.0285 1964 10
//