ACCESSION: MSBNK-BAFG-CSL23111027298
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; 120 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$NAME: Methiocarb
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₁H₁₅NO₂S
CH$EXACT_MASS: 225.0823
CH$SMILES: Cc1cc(cc(c1SC)C)OC(=O)NC
CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
CH$LINK: CAS 2032-65-7
CH$LINK: INCHIKEY YFBPRJGDJKVWAH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 11.34614 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896
MS$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$SPLASH: splash10-0udi-9000000000-3d3779b63044134d6bf7
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  35.9982 0.6 31
  37.0053 3.3 171
  37.9999 0.5 26
  38.013 2.5 130
  39.0211 8.5 442
  41.0365 0.8 41
  43.9692 0.4 20
  44.9771 2.7 140
  49.005 2 104
  50.0128 11.7 608
  51.0206 19.2 999
  52.0282 0.7 36
  53.0353 0.7 36
  55.0173 0.5 26
  58.992 0.5 26
  61.0055 1 52
  62.0122 1.7 88
  63.0207 2.5 130
  65.0359 3.2 166
  68.9766 1.7 88
  74.0114 1 52
  75.0198 0.7 36
  77.0355 6.4 333
  78.0427 1 52
  89.0366 1.4 72
  91.0521 1.8 93
  92.9743 0.6 31
//