ACCESSION: MSBNK-Eawag-EA293712
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 75%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-00di-3900000000-e2757f4ec9419d650f23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  58.0287 C2H4NO+ 1 58.0287 0
  65.0386 C5H5+ 1 65.0386 0.67
  67.0543 C5H7+ 1 67.0542 1.09
  77.0387 C6H5+ 1 77.0386 1.34
  78.0465 C6H6+ 1 78.0464 0.75
  79.0543 C6H7+ 1 79.0542 0.8
  81.0335 C5H5O+ 1 81.0335 -0.39
  91.0543 C7H7+ 1 91.0542 1.24
  93.07 C7H9+ 1 93.0699 1
  94.0413 C6H6O+ 1 94.0413 0.36
  94.0778 C7H10+ 1 94.0777 0.62
  95.0492 C6H7O+ 1 95.0491 0.83
  95.0856 C7H11+ 1 95.0855 0.98
  103.0543 C8H7+ 1 103.0542 0.42
  104.0622 C8H8+ 1 104.0621 1.23
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.07 C8H9+ 1 105.0699 1.27
  106.0415 C7H6O+ 1 106.0413 1.36
  107.0493 C7H7O+ 1 107.0491 1.3
  108.0569 C7H8O+ 1 108.057 -0.61
  109.0648 C7H9O+ 1 109.0648 0.26
  111.0263 C6H7S+ 1 111.0263 0.2
  119.0602 C7H7N2+ 1 119.0604 -1.47
  121.0648 C8H9O+ 1 121.0648 0.4
  122.0726 C8H10O+ 1 122.0726 0.19
  123.0805 C8H11O+ 1 123.0804 0.39
  125.0419 C7H9S+ 1 125.0419 -0.62
  126.0499 C7H10S+ 1 126.0498 1.41
  139.0216 C7H7OS+ 1 139.0212 2.65
  153.037 C8H9OS+ 1 153.0369 0.83
  154.0447 C8H10OS+ 1 154.0447 0.34
  169.0681 C9H13OS+ 1 169.0682 -0.25
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0386 147727.4 12
  58.0287 27776 2
  65.0386 26118.6 2
  67.0543 102554.5 8
  77.0387 2151117 179
  78.0465 48704.4 4
  79.0543 152591.9 12
  81.0335 29245.3 2
  91.0543 3350916.4 279
  93.07 4116651.8 343
  94.0413 16152.7 1
  94.0778 86202.8 7
  95.0492 157133 13
  95.0856 32200.1 2
  103.0543 181311.9 15
  104.0622 50267.7 4
  105.0448 880898.6 73
  105.07 52569.7 4
  106.0415 12485.4 1
  107.0493 2701530 225
  108.0569 21818.8 1
  109.0648 125084.5 10
  111.0263 37157 3
  119.0602 12600.3 1
  121.0648 11965226.9 999
  122.0726 8747102 730
  123.0805 186841.8 15
  125.0419 55796.8 4
  126.0499 42800.2 3
  139.0216 24325.9 2
  153.037 128324.4 10
  154.0447 702524.3 58
  169.0681 95737.6 7
//