ACCESSION: MSBNK-Eawag-EA293706
RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-3900000000-a62da53c848e9bb067fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.31
  55.0179 C3H3O+ 1 55.0178 0.89
  58.0288 C2H4NO+ 1 58.0287 1.38
  65.0385 C5H5+ 1 65.0386 -0.87
  67.0543 C5H7+ 1 67.0542 0.65
  77.0387 C6H5+ 1 77.0386 0.95
  78.0465 C6H6+ 1 78.0464 1
  79.0542 C6H7+ 1 79.0542 0.04
  81.0336 C5H5O+ 1 81.0335 0.73
  91.0543 C7H7+ 1 91.0542 1.14
  93.07 C7H9+ 1 93.0699 1
  94.0777 C7H10+ 1 94.0777 0.41
  95.0492 C6H7O+ 1 95.0491 0.51
  95.0851 C7H11+ 1 95.0855 -4.49
  103.0543 C8H7+ 1 103.0542 0.81
  104.0619 C8H8+ 1 104.0621 -1.75
  105.0448 C6H5N2+ 1 105.0447 0.53
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0492 C7H7O+ 1 107.0491 0.83
  108.0566 C7H8O+ 1 108.057 -3.76
  109.065 C7H9O+ 1 109.0648 1.82
  111.0262 C6H7S+ 1 111.0263 -1.24
  121.0649 C8H9O+ 1 121.0648 1.06
  122.0727 C8H10O+ 1 122.0726 0.93
  123.0804 C8H11O+ 1 123.0804 0.07
  125.0422 C7H9S+ 1 125.0419 2.26
  126.05 C7H10S+ 1 126.0498 2.2
  139.0215 C7H7OS+ 1 139.0212 2.36
  153.0368 C8H9OS+ 1 153.0369 -0.08
  154.0448 C8H10OS+ 1 154.0447 0.54
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0386 243069.4 15
  55.0179 23138.3 1
  58.0288 29720.7 1
  65.0385 62417.4 3
  67.0543 154193.4 9
  77.0387 2953582.2 189
  78.0465 98605.6 6
  79.0542 186202.8 11
  81.0336 51334.6 3
  91.0543 4878839.1 312
  93.07 5712762.3 365
  94.0777 152033.4 9
  95.0492 221925.1 14
  95.0851 46119.7 2
  103.0543 224577.3 14
  104.0619 73872 4
  105.0448 1203190.6 77
  105.0698 72075.3 4
  107.0492 3664354.8 234
  108.0566 26858.2 1
  109.065 131794.8 8
  111.0262 56363 3
  121.0649 15602967.3 999
  122.0727 12165498.9 778
  123.0804 224688 14
  125.0422 49476.8 3
  126.05 42203.1 2
  139.0215 22968.7 1
  153.0368 179578.3 11
  154.0448 933591.8 59
//