ACCESSION: MSBNK-Eawag-EA295310
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 45%; 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 2953

CH$NAME: Methiocarb-sulfoxide
CH$NAME: Mesurol sulfoxide
CH$NAME: (3,5-dimethyl-4-methylsulfinyl-phenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₃S
CH$EXACT_MASS: 241.0773
CH$SMILES: O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
CH$IUPAC: InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS 2635-10-1
CH$LINK: PUBCHEM CID:17521
CH$LINK: INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16568
CH$LINK: COMPTOX DTXSID8042139

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 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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 242.0846
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845
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$SPLASH: splash10-000i-0900000000-bcec0fd15c41647bd94c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0492 C7H7O+ 1 107.0491 0.83
  121.0648 C8H9O+ 1 121.0648 -0.01
  122.0726 C8H10O+ 1 122.0726 -0.3
  123.0805 C8H11O+ 1 123.0804 0.39
  136.0882 C9H12O+ 1 136.0883 -0.64
  137.0595 C8H9O2+ 1 137.0597 -1.5
  138.0674 C8H10O2+ 1 138.0675 -1.17
  141.0368 C7H9OS+ 1 141.0369 -0.51
  152.0291 C8H8OS+ 1 152.029 0.35
  153.0368 C8H9OS+ 1 153.0369 -0.34
  168.0603 C9H12OS+ 1 168.0603 -0.04
  169.0318 C8H9O2S+ 1 169.0318 0.02
  170.0396 C8H10O2S+ 1 170.0396 -0.07
  185.063 C9H13O2S+ 1 185.0631 -0.25
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  107.0492 97745.8 3
  121.0648 207534.9 6
  122.0726 4968309.6 153
  123.0805 48112.8 1
  136.0882 104150.8 3
  137.0595 66004.9 2
  138.0674 108047.3 3
  141.0368 58642.5 1
  152.0291 43061.4 1
  153.0368 104713.4 3
  168.0603 5628092.6 173
  169.0318 51526.8 1
  170.0396 9154511.1 281
  185.063 32434082.4 999
//