ACCESSION: MSBNK-Eawag-EA295307
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0fk9-0900000000-64bbaf511373d2323932
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -2.76
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0542 C6H7+ 1 79.0542 0.17
  81.0335 C5H5O+ 1 81.0335 0.48
  81.07 C6H9+ 1 81.0699 1.4
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 -0.18
  94.0777 C7H10+ 1 94.0777 0.19
  95.0491 C6H7O+ 1 95.0491 -0.01
  103.0542 C8H7+ 1 103.0542 -0.45
  104.062 C8H8+ 1 104.0621 -0.5
  105.0447 C6H5N2+ 1 105.0447 -0.61
  105.0694 C8H9+ 1 105.0699 -4.92
  107.0491 C7H7O+ 1 107.0491 -0.67
  108.0569 C7H8O+ 1 108.057 -0.89
  109.0648 C7H9O+ 1 109.0648 -0.29
  121.0648 C8H9O+ 1 121.0648 0.07
  122.0726 C8H10O+ 1 122.0726 -0.3
  123.0263 C7H7S+ 1 123.0263 0.34
  123.0442 C7H7O2+ 1 123.0441 0.76
  125.0419 C7H9S+ 1 125.0419 -0.3
  135.0263 C8H7S+ 1 135.0263 0.24
  135.0807 C9H11O+ 1 135.0804 1.69
  136.0884 C9H12O+ 1 136.0883 0.83
  137.0597 C8H9O2+ 1 137.0597 -0.34
  138.0675 C8H10O2+ 1 138.0675 -0.22
  151.021 C8H7OS+ 1 151.0212 -1.14
  152.029 C8H8OS+ 1 152.029 -0.18
  153.0368 C8H9OS+ 1 153.0369 -0.54
  168.0603 C9H12OS+ 1 168.0603 -0.22
  170.0396 C8H10O2S+ 1 170.0396 -0.01
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0384 117710.2 7
  77.0386 241599.7 15
  79.0542 368533.7 23
  81.0335 35057.5 2
  81.07 40466.1 2
  91.0542 596052.1 38
  93.0699 136098.1 8
  94.0777 161757.5 10
  95.0491 184098.2 11
  103.0542 273257.1 17
  104.062 111167.8 7
  105.0447 179815.2 11
  105.0694 25283 1
  107.0491 5437568.5 353
  108.0569 142859.6 9
  109.0648 3371180.4 219
  121.0648 1807204.5 117
  122.0726 15345276.7 999
  123.0263 23360.2 1
  123.0442 136938.1 8
  125.0419 211685.6 13
  135.0263 33962.3 2
  135.0807 35588.8 2
  136.0884 28683.9 1
  137.0597 77610.3 5
  138.0675 163510.1 10
  151.021 416558.5 27
  152.029 1370527.9 89
  153.0368 10322120.3 671
  168.0603 2722370.7 177
  170.0396 3267558.3 212
//