ACCESSION: MSBNK-Eawag-EA293707
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-05fu-5900000000-472c671833f75881aae0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.26
  53.0386 C4H5+ 1 53.0386 -0.5
  58.029 C2H4NO+ 1 58.0287 3.62
  65.0386 C5H5+ 1 65.0386 0.98
  67.0543 C5H7+ 1 67.0542 0.5
  77.0386 C6H5+ 1 77.0386 0.56
  78.0466 C6H6+ 1 78.0464 2.03
  79.0543 C6H7+ 1 79.0542 0.67
  81.0335 C5H5O+ 1 81.0335 -0.26
  91.0543 C7H7+ 1 91.0542 0.7
  92.0622 C7H8+ 1 92.0621 2.05
  93.0699 C7H9+ 1 93.0699 0.25
  94.0777 C7H10+ 1 94.0777 -0.12
  95.0492 C6H7O+ 1 95.0491 0.41
  95.0853 C7H11+ 1 95.0855 -2.07
  103.0542 C8H7+ 1 103.0542 -0.26
  104.0621 C8H8+ 1 104.0621 0.56
  105.0447 C6H5N2+ 1 105.0447 0.24
  107.0492 C7H7O+ 1 107.0491 0.74
  108.0569 C7H8O+ 1 108.057 -0.98
  109.0647 C7H9O+ 1 109.0648 -1.02
  111.0263 C6H7S+ 1 111.0263 0.29
  120.0573 C8H8O+ 1 120.057 2.53
  121.0649 C8H9O+ 1 121.0648 0.73
  122.0726 C8H10O+ 1 122.0726 0.28
  123.0807 C8H11O+ 1 123.0804 2.34
  125.0414 C7H9S+ 1 125.0419 -4.06
  126.0497 C7H10S+ 1 126.0498 -0.42
  139.0215 C7H7OS+ 1 139.0212 2.43
  153.036 C6H7N3S+ 1 153.0355 3.33
  154.0447 C8H10OS+ 1 154.0447 0.08
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0228 37697.1 4
  53.0386 404608.6 49
  58.029 57561.7 7
  65.0386 80094.6 9
  67.0543 164242.9 20
  77.0386 4894552.7 599
  78.0466 194966.9 23
  79.0543 601989.9 73
  81.0335 66289.3 8
  91.0543 6021790.5 738
  92.0622 44112.6 5
  93.0699 4214809.9 516
  94.0777 209777 25
  95.0492 371555.1 45
  95.0853 38601.2 4
  103.0542 349392.7 42
  104.0621 217562.1 26
  105.0447 2244122.9 275
  107.0492 7929209.2 971
  108.0569 82673.2 10
  109.0647 130167.8 15
  111.0263 132722.9 16
  120.0573 22439.8 2
  121.0649 8150789.9 999
  122.0726 7881513.1 965
  123.0807 105707.9 12
  125.0414 79459.6 9
  126.0497 92507.4 11
  139.0215 85859.7 10
  153.036 79384.2 9
  154.0447 540233.6 66
//