ACCESSION: MSBNK-Athens_Univ-AU233858
RECORD_TITLE: Methiocarb-sulfoxide phenol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 NEGATIVE
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 4.602 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 168.0255
MS$FOCUSED_ION: PRECURSOR_M/Z 183.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-014i-0900000000-115d72a6280f5742617f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0282 C7H7S- 1 123.0274 6.38
  135.0455 C8H7O2- 2 135.0452 2.58
  136.0516 C8H8O2- 1 136.053 -10
  137.0065 C7H5OS- 1 137.0067 -1.26
  139.0214 C7H7OS- 1 139.0223 -6.78
  149.0064 C8H5OS- 1 149.0067 -2.03
  150.014 C8H6OS- 1 150.0145 -3.07
  151.0219 C8H7OS- 1 151.0223 -2.46
  152.0248 C7[13]CH7OS- 1 152.0251 -2.18
  152.0337 C8H8OS- 1 152.0301 23.2
  153.0009 C7H5O2S- 1 153.0016 -4.68
  167.0165 C8H7O2S- 1 167.0172 -4.11
  168.0245 C8H8O2S- 1 168.025 -3.17
  169.029 C7[13]CH8O2S- 1 169.0279 6.63
  170.021 C8H8O2[34]S- 1 170.0203 4.2
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  123.0282 2036 104
  135.0455 1536 78
  136.0516 320 16
  137.0065 324 16
  139.0214 540 27
  149.0064 672 34
  150.014 1628 83
  151.0219 5044 257
  152.0248 552 28
  152.0337 488 24
  153.0009 1220 62
  167.0165 1000 51
  168.0245 19544 999
  169.029 2528 129
  170.021 808 41
//