ACCESSION: MSBNK-Eawag-EA293704
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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 2937

CH$NAME: Methiocarb
CH$NAME: (3,5-dimethyl-4-methylsulfanyl-phenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823
CH$SMILES: O=C(Oc1cc(c(SC)c(c1)C)C)NC
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 2032-65-7
CH$LINK: CHEBI 38508
CH$LINK: PUBCHEM CID:16248
CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15417
CH$LINK: COMPTOX DTXSID3032626

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 10.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 226.0902
MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
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$SPLASH: splash10-00di-0900000000-a82a7c0e3ad59018a771
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0386 C6H5+ 1 77.0386 -0.22
  91.0543 C7H7+ 1 91.0542 0.48
  93.07 C7H9+ 1 93.0699 0.79
  95.0856 C7H11+ 1 95.0855 1.19
  105.0448 C6H5N2+ 1 105.0447 0.53
  107.0493 C7H7O+ 1 107.0491 1.3
  109.0644 C7H9O+ 1 109.0648 -3.86
  121.0648 C8H9O+ 1 121.0648 0.32
  122.0727 C8H10O+ 1 122.0726 0.52
  123.0805 C8H11O+ 1 123.0804 0.48
  141.0734 C8H13S+ 1 141.0732 0.87
  153.037 C8H9OS+ 1 153.0369 0.77
  154.0448 C8H10OS+ 1 154.0447 0.47
  169.0684 C9H13OS+ 1 169.0682 1.29
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0386 383971.6 11
  91.0543 1137493.4 34
  93.07 2976544 89
  95.0856 50978.8 1
  105.0448 96990.4 2
  107.0493 196892 5
  109.0644 39303.1 1
  121.0648 33105319.9 999
  122.0727 8654225.3 261
  123.0805 429655 12
  141.0734 142688.8 4
  153.037 339417.3 10
  154.0448 361687.3 10
  169.0684 11715765.3 353
//