ACCESSION: MSBNK-Eawag-EA295312
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-763b728d1af7465b5b72
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.07
  77.0385 C6H5+ 1 77.0386 -0.47
  79.0542 C6H7+ 1 79.0542 -0.72
  91.0542 C7H7+ 1 91.0542 -0.18
  93.07 C7H9+ 1 93.0699 0.79
  94.0778 C7H10+ 1 94.0777 1.26
  95.0494 C6H7O+ 1 95.0491 2.2
  103.0543 C8H7+ 1 103.0542 0.42
  104.0622 C8H8+ 1 104.0621 1.14
  105.0447 C6H5N2+ 1 105.0447 -0.71
  107.0491 C7H7O+ 1 107.0491 -0.01
  108.0568 C7H8O+ 1 108.057 -1.26
  109.0648 C7H9O+ 1 109.0648 -0.01
  121.0648 C8H9O+ 1 121.0648 0.24
  122.0726 C8H10O+ 1 122.0726 0.11
  123.0441 C7H7O2+ 1 123.0441 0.03
  123.0804 C8H11O+ 1 123.0804 -0.5
  125.0419 C7H9S+ 1 125.0419 -0.38
  135.0806 C9H11O+ 1 135.0804 1.03
  136.0882 C9H12O+ 1 136.0883 -0.71
  137.0598 C8H9O2+ 1 137.0597 0.32
  138.0675 C8H10O2+ 1 138.0675 0.07
  139.0574 C8H11S+ 1 139.0576 -1.13
  151.0209 C8H7OS+ 1 151.0212 -1.74
  152.0291 C8H8OS+ 1 152.029 0.35
  153.0369 C8H9OS+ 1 153.0369 0.05
  168.0604 C9H12OS+ 1 168.0603 0.19
  170.0396 C8H10O2S+ 1 170.0396 0.05
  185.063 C9H13O2S+ 1 185.0631 -0.31
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  53.0385 32222.9 2
  77.0385 59480.4 4
  79.0542 97278.1 7
  91.0542 207332.1 15
  93.07 59415.7 4
  94.0778 43628.7 3
  95.0494 52048.7 3
  103.0543 132333.4 9
  104.0622 23350 1
  105.0447 55031.5 4
  107.0491 1576314.4 114
  108.0568 50614.6 3
  109.0648 757744.8 55
  121.0648 1253302.1 91
  122.0726 13709491.7 999
  123.0441 57451.7 4
  123.0804 44173.6 3
  125.0419 59031.1 4
  135.0806 39020.3 2
  136.0882 89943.1 6
  137.0598 49010.9 3
  138.0675 232932.1 16
  139.0574 14868.9 1
  151.0209 72528.6 5
  152.0291 816905.5 59
  153.0369 6271432.1 456
  168.0604 6085572.1 443
  170.0396 8353693 608
  185.063 1120006.1 81
//