ACCESSION: MSBNK-Athens_Univ-AU206303
RECORD_TITLE: Methiocarb-sulfoxide; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2063

CH$NAME: Methiocarb-sulfoxide
CH$NAME: Mesurol sulfoxide
CH$NAME: (3,5-dimethyl-4-methylsulfinylphenyl) N-methylcarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₅NO₃S
CH$EXACT_MASS: 241.0772643
CH$SMILES: CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O
CH$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: CHEBI 83542
CH$LINK: PUBCHEM CID:17521
CH$LINK: INCHIKEY FNCMBMZOZQAWJA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16568
CH$LINK: COMPTOX DTXSID8042139

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 242.0842
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0845
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-00di-0900000000-19c90c5e514fcdcb9bed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0641 C8H9O+ 1 121.0648 -5.8
  122.072 C8H10O+ 1 122.0726 -5.41
  123.0753 C7[13]CH10O+ 1 123.076 -5.69
  136.0875 C9H12O+ 1 136.0883 -5.98
  153.0359 C8H9OS+ 2 153.0369 -6.19
  155.0317 C5H5N3O3+ 2 155.0325 -5.42
  168.0594 C9H12OS+ 1 168.0603 -5.87
  169.0624 C8[13]CH12OS+ 1 169.0634 0
  170.0386 C8H10O2S+ 2 170.0396 -5.65
  171.0418 C7[13]CH10O2S+ 1 171.0427 -5.26
  185.0622 C9H13O2S+ 1 185.0631 -4.65
  186.0653 C8[13]CH13O2S+ 1 186.0662 -4.84
  187.0595 C9H13O2[34]S+ 1 187.0605 -5.35
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  121.0641 38400 4
  122.072 437128 437
  123.0753 31412 31
  136.0875 6736 6
  153.0359 230260 230
  155.0317 6972 6
  168.0594 685004 685
  169.0624 48832 48
  170.0386 998880 999
  171.0418 64996 7
  185.0622 613516 613
  186.0653 42900 42
  187.0595 16700 16
//