ACCESSION: MSBNK-Athens_Univ-AU233802
RECORD_TITLE: Methiocarb-sulfoxide phenol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2338

CH$NAME: Methiocarb-sulfoxide phenol
CH$NAME: Phenol, 3,5-dimethyl-4-(methylsulfinyl)-
CH$NAME: 3,5-dimethyl-4-methylsulfinylphenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂O₂S
CH$EXACT_MASS: 184.0558006
CH$SMILES: CC1=CC(O)=CC(C)=C1S(C)=O
CH$IUPAC: InChI=1S/C9H12O2S/c1-6-4-8(10)5-7(2)9(6)12(3)11/h4-5,10H,1-3H3
CH$LINK: CAS 22454-92-8
CH$LINK: PUBCHEM CID:3029900
CH$LINK: INCHIKEY ZHBBDQFXEDCQFI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2295156
CH$LINK: COMPTOX DTXSID20865052

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.639 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$FOCUSED_ION: BASE_PEAK 185.0621
MS$FOCUSED_ION: PRECURSOR_M/Z 185.0631
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00di-0900000000-b8cce67fba69bc4bf782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  121.0637 C8H9O+ 1 121.0648 -8.82
  122.0717 C8H10O+ 1 122.0726 -7.27
  123.0751 C7[13]CH10O+ 1 123.0765 -11.18
  136.0868 C9H12O+ 1 136.0883 -10.76
  137.0584 C8H9O2+ 1 137.0597 -9.78
  138.0662 C8H10O2+ 1 138.0675 -9.73
  152.0275 C8H8OS+ 1 152.029 -9.8
  153.0355 C8H9OS+ 1 153.0369 -8.84
  154.0389 C7[13]CH9OS+ 1 154.0408 -12.07
  155.031 C8H9O[34]S+ 1 155.0332 -13.94
  168.0591 C9H12OS+ 1 168.0603 -7.35
  169.0621 C8[13]CH12OS+ 1 169.0642 -12.52
  170.0384 C8H10O2S+ 1 170.0396 -7.21
  171.0414 C7[13]CH10O2S+ 1 171.0435 -12.5
  172.0346 C8H10O2[34]S+ 1 172.0359 -7.91
  185.062 C9H13O2S+ 1 185.0631 -5.64
  186.0648 C8[13]CH13O2S+ 1 186.067 -11.83
  187.0585 C9H13O2[34]S+ 1 187.0594 -5.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  121.0637 18420 42
  122.0717 164748 377
  123.0751 14420 33
  136.0868 3696 8
  137.0584 2256 5
  138.0662 6108 13
  152.0275 14892 34
  153.0355 93076 213
  154.0389 8256 18
  155.031 3644 8
  168.0591 256500 587
  169.0621 21948 50
  170.0384 436252 999
  171.0414 28392 65
  172.0346 14724 33
  185.062 191628 438
  186.0648 16932 38
  187.0585 7848 17
//