ACCESSION: MSBNK-Eawag-EA293713
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-05fu-5900000000-088f55b2d81aac2bd516
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.46
  53.0386 C4H5+ 1 53.0386 0.06
  55.0179 C3H3O+ 1 55.0178 1.8
  58.0288 C2H4NO+ 1 58.0287 0.34
  65.0386 C5H5+ 1 65.0386 0.67
  67.0542 C5H7+ 1 67.0542 0.35
  77.0387 C6H5+ 1 77.0386 1.21
  78.0464 C6H6+ 1 78.0464 0.36
  79.0543 C6H7+ 1 79.0542 0.55
  81.0335 C5H5O+ 1 81.0335 0.11
  91.0543 C7H7+ 1 91.0542 0.81
  92.0621 C7H8+ 1 92.0621 0.85
  93.07 C7H9+ 1 93.0699 1
  94.0413 C6H6O+ 1 94.0413 -0.6
  94.0777 C7H10+ 1 94.0777 0.3
  95.0492 C6H7O+ 1 95.0491 0.2
  95.0856 C7H11+ 1 95.0855 1.09
  103.0543 C8H7+ 1 103.0542 0.42
  104.0621 C8H8+ 1 104.0621 0.08
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.07 C8H9+ 1 105.0699 0.89
  106.0414 C7H6O+ 1 106.0413 1.07
  107.0492 C7H7O+ 1 107.0491 0.36
  108.0569 C7H8O+ 1 108.057 -0.43
  109.0648 C7H9O+ 1 109.0648 -0.01
  111.0263 C6H7S+ 1 111.0263 0.47
  119.0605 C7H7N2+ 1 119.0604 0.88
  120.0569 C8H8O+ 1 120.057 -0.47
  121.0649 C8H9O+ 1 121.0648 0.73
  122.0727 C8H10O+ 1 122.0726 0.44
  123.0805 C8H11O+ 1 123.0804 0.39
  125.0419 C7H9S+ 1 125.0419 -0.3
  126.0498 C7H10S+ 1 126.0498 0.45
  139.0212 C7H7OS+ 1 139.0212 0.06
  153.037 C8H9OS+ 1 153.0369 0.83
  154.0447 C8H10OS+ 1 154.0447 0.08
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  51.023 17639.3 3
  53.0386 203936.1 46
  55.0179 11320.4 2
  58.0288 29485.7 6
  65.0386 65421.4 14
  67.0542 70226.4 15
  77.0387 2615055.4 592
  78.0464 114865 26
  79.0543 361583.7 81
  81.0335 52970.8 11
  91.0543 3276695.8 741
  92.0621 17962.6 4
  93.07 2405102.4 544
  94.0413 19908.9 4
  94.0777 110419.4 25
  95.0492 221006.8 50
  95.0856 22546.9 5
  103.0543 198866.6 45
  104.0621 134613 30
  105.0448 1225889.1 277
  105.07 62279.1 14
  106.0414 17104.1 3
  107.0492 4360864.2 987
  108.0569 44801 10
  109.0648 67806.5 15
  111.0263 84495.6 19
  119.0605 20881.1 4
  120.0569 13538.8 3
  121.0649 4412155.8 999
  122.0727 4258977.9 964
  123.0805 65198.2 14
  125.0419 39343 8
  126.0498 50473.3 11
  139.0212 57231 12
  153.037 37038.5 8
  154.0447 294325 66
//