ACCESSION: MSBNK-BAFG-CSL23111016017
RECORD_TITLE: 3-Methyl-4-(methylthio)phenol; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Methyl-4-(methylthio)phenol
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C8H10OS
CH$EXACT_MASS: 154.0452
CH$SMILES: CC1=C(C=CC(=C1)O)SC
CH$IUPAC: InChI=1S/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3
CH$LINK: CAS 3120-74-9
CH$LINK: INCHIKEY VKALYYFVKBXHTF-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.802 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 155.0525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-056r-9500000000-80ca24e01e2f552b3653
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  39.0236 0.7 67
  44.9798 0.7 67
  50.0162 0.4 38
  51.0235 2.6 252
  77.0391 10.3 999
  78.0487 0.4 38
  79.0544 4 387
  80.0627 0.4 38
  89.0389 0.6 58
  90.0473 0.9 87
  97.0116 1.1 106
  105.0461 0.7 67
  107.0496 9.3 902
  108.0564 2.6 252
  111.0257 0.8 77
//
