ACCESSION: MSBNK-Eawag-EA295305
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00di-0900000000-2cb7cab91a39316df8de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0542 C6H7+ 1 79.0542 -0.34
  91.0543 C7H7+ 1 91.0542 0.7
  93.0696 C7H9+ 1 93.0699 -2.97
  94.078 C7H10+ 1 94.0777 2.85
  103.0542 C8H7+ 1 103.0542 -0.74
  107.0492 C7H7O+ 1 107.0491 0.64
  108.0568 C7H8O+ 1 108.057 -1.17
  109.0649 C7H9O+ 1 109.0648 0.81
  121.0649 C8H9O+ 1 121.0648 0.82
  122.0727 C8H10O+ 1 122.0726 0.36
  123.0443 C7H7O2+ 1 123.0441 2.15
  123.0808 C8H11O+ 1 123.0804 2.91
  136.0884 C9H12O+ 1 136.0883 0.98
  137.0598 C8H9O2+ 1 137.0597 0.76
  138.0675 C8H10O2+ 1 138.0675 0.07
  141.0372 C7H9OS+ 1 141.0369 2.18
  152.0291 C8H8OS+ 1 152.029 0.41
  153.0369 C8H9OS+ 1 153.0369 0.44
  168.0604 C9H12OS+ 1 168.0603 0.49
  170.0397 C8H10O2S+ 1 170.0396 0.52
  185.063 C9H13O2S+ 1 185.0631 -0.31
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  79.0542 50102.3 2
  91.0543 106644.2 5
  93.0696 29996.6 1
  94.078 30580 1
  103.0542 43027.1 2
  107.0492 683926.8 37
  108.0568 33256.3 1
  109.0649 155464.5 8
  121.0649 1085138 60
  122.0727 12073780.8 668
  123.0443 21867.8 1
  123.0808 62816 3
  136.0884 224794.3 12
  137.0598 124655.9 6
  138.0675 323037.1 17
  141.0372 81915.5 4
  152.0291 372834.9 20
  153.0369 2218813.1 122
  168.0604 11571730.5 640
  170.0397 18038922.8 999
  185.063 10139999.5 561
//