ACCESSION: MSBNK-Eawag-EA294209
RECORD_TITLE: Methomyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2942

CH$NAME: Methomyl
CH$NAME: (1E)-N-(methylcarbamoyloxy)ethanimidothioic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₀N₂O₂S
CH$EXACT_MASS: 162.0463
CH$SMILES: C/C(=N\OC(=O)NC)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 16752-77-5
CH$LINK: CHEBI 6835
CH$LINK: KEGG C11196
CH$LINK: PUBCHEM CID:4109
CH$LINK: INCHIKEY UHXUZOCRWCRNSJ-QPJJXVBHSA-N
CH$LINK: CHEMSPIDER 3966

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0536
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0536
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-052r-9500000000-b725712ec0d1c8f22d6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.42
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0287 C2H4NO+ 1 58.0287 -0.35
  61.0106 C2H5S+ 1 61.0106 -0.12
  65.0056 CH5OS+ 1 65.0056 0.27
  72.9981 C2H3NS+ 1 72.9981 -0.16
  88.0215 C3H6NS+ 1 88.0215 -0.3
  89.0596 C4H9O2+ 1 89.0597 -0.85
  106.0321 C3H8NOS+ 1 106.0321 -0.39
  107.0703 C4H11O3+ 1 107.0703 0.46
  122.0272 C3H8NO2S+ 1 122.027 1.67
  163.0539 C5H11N2O2S+ 1 163.0536 2.3
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0543 3609.5 1
  56.0494 15771.9 7
  57.0698 7781.7 3
  58.0287 75392.6 38
  61.0106 10867.4 5
  65.0056 86724.2 43
  72.9981 8755.3 4
  88.0215 1969938.3 999
  89.0596 20667.2 10
  106.0321 1291816.9 655
  107.0703 7008.9 3
  122.0272 4900.4 2
  163.0539 2717.1 1
//