ACCESSION: MSBNK-Eawag-EA295306
RECORD_TITLE: Methiocarb-sulfoxide; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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$SPLASH: splash10-00di-0900000000-aa04f3fe701c6f5a626d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.5
  77.0385 C6H5+ 1 77.0386 -1.25
  79.0542 C6H7+ 1 79.0542 0.17
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 0.14
  94.0778 C7H10+ 1 94.0777 0.83
  95.0494 C6H7O+ 1 95.0491 2.3
  103.0543 C8H7+ 1 103.0542 0.42
  104.062 C8H8+ 1 104.0621 -0.21
  105.0448 C6H5N2+ 1 105.0447 0.72
  107.0491 C7H7O+ 1 107.0491 -0.29
  108.057 C7H8O+ 1 108.057 0.59
  109.0648 C7H9O+ 1 109.0648 0.26
  121.0649 C8H9O+ 1 121.0648 0.57
  122.0726 C8H10O+ 1 122.0726 0.03
  123.0442 C7H7O2+ 1 123.0441 0.76
  123.0808 C8H11O+ 1 123.0804 3.32
  125.0424 C7H9S+ 1 125.0419 3.94
  135.0802 C9H11O+ 1 135.0804 -1.94
  136.0883 C9H12O+ 1 136.0883 0.25
  137.0597 C8H9O2+ 1 137.0597 0.1
  138.0675 C8H10O2+ 1 138.0675 -0.08
  151.0207 C8H7OS+ 1 151.0212 -3.59
  152.0291 C8H8OS+ 1 152.029 0.41
  153.0368 C8H9OS+ 1 153.0369 -0.21
  168.0603 C9H12OS+ 1 168.0603 -0.16
  170.0396 C8H10O2S+ 1 170.0396 -0.25
  185.0638 C9H13O2S+ 1 185.0631 4.12
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0386 32888.6 1
  77.0385 111532.3 6
  79.0542 169794.2 9
  91.0542 330537.8 18
  93.0699 72091.3 3
  94.0778 84898.2 4
  95.0494 104886.6 5
  103.0543 211356 11
  104.062 34883.5 1
  105.0448 55016.8 3
  107.0491 2398906.5 131
  108.057 92195.9 5
  109.0648 1156383.8 63
  121.0649 1567100.6 85
  122.0726 18212685.2 999
  123.0442 58628.7 3
  123.0808 45177.4 2
  125.0424 62799 3
  135.0802 33591.9 1
  136.0883 126138.3 6
  137.0597 95005.4 5
  138.0675 317049.2 17
  151.0207 92554.5 5
  152.0291 1137882.7 62
  153.0368 8585983.4 470
  168.0603 8095841.5 444
  170.0396 11119179.5 609
  185.0638 1618608.5 88
//