ACCESSION: MSBNK-Eawag-EA295313
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-364574df9ff297b21140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0542 C6H7+ 1 79.0542 -0.08
  81.0332 C5H5O+ 1 81.0335 -3.22
  81.0698 C6H9+ 1 81.0699 -0.45
  91.0542 C7H7+ 1 91.0542 0.04
  93.0699 C7H9+ 1 93.0699 0.04
  94.0777 C7H10+ 1 94.0777 -0.02
  95.0492 C6H7O+ 1 95.0491 0.3
  103.0542 C8H7+ 1 103.0542 -0.36
  104.0621 C8H8+ 1 104.0621 0.37
  105.0447 C6H5N2+ 1 105.0447 0.15
  105.0698 C8H9+ 1 105.0699 -1.11
  107.0491 C7H7O+ 1 107.0491 0.08
  108.057 C7H8O+ 1 108.057 0.31
  109.0648 C7H9O+ 1 109.0648 -0.01
  121.0648 C8H9O+ 1 121.0648 0.24
  122.0726 C8H10O+ 1 122.0726 0.19
  123.0262 C7H7S+ 1 123.0263 -0.79
  123.044 C7H7O2+ 1 123.0441 -0.29
  125.0419 C7H9S+ 1 125.0419 -0.3
  135.0258 C8H7S+ 1 135.0263 -3.54
  135.0804 C9H11O+ 1 135.0804 -0.38
  137.0598 C8H9O2+ 1 137.0597 0.61
  138.0674 C8H10O2+ 1 138.0675 -0.66
  151.0212 C8H7OS+ 1 151.0212 -0.15
  152.0291 C8H8OS+ 1 152.029 0.15
  153.0369 C8H9OS+ 1 153.0369 0.05
  168.0603 C9H12OS+ 1 168.0603 0.02
  170.0396 C8H10O2S+ 1 170.0396 0.05
  185.0629 C9H13O2S+ 1 185.0631 -0.96
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0386 86128.7 7
  77.0385 165877.4 14
  79.0542 262196.2 22
  81.0332 21723.2 1
  81.0698 24677.3 2
  91.0542 452843.1 39
  93.0699 99552.3 8
  94.0777 97823 8
  95.0492 137119.4 11
  103.0542 186632.6 16
  104.0621 64554.5 5
  105.0447 137600.4 11
  105.0698 21560.7 1
  107.0491 4087876.7 352
  108.057 100445.3 8
  109.0648 2482895.3 214
  121.0648 1283194.7 110
  122.0726 11577657.6 999
  123.0262 15188.6 1
  123.044 90366.1 7
  125.0419 135855.6 11
  135.0258 16960.7 1
  135.0804 39618.2 3
  137.0598 40283.8 3
  138.0674 114604.5 9
  151.0212 293781.4 25
  152.0291 973320.9 83
  153.0369 7604488.2 656
  168.0603 1995704.6 172
  170.0396 2399223 207
  185.0629 131535.2 11
//