ACCESSION: MSBNK-BAFG-CSL23111027294
RECORD_TITLE: Methiocarb; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-9100000000-3315de67a0989f949374
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0049 0.9 11
  38.0132 1 13
  39.0208 7.2 93
  41.0368 1.7 22
  44.977 2.6 33
  50.0131 5.6 72
  51.0209 29.4 382
  52.0283 1 13
  53.0359 2.7 35
  55.0156 1.3 16
  58.0269 1.1 14
  63.0203 1.8 23
  65.0359 10.8 140
  67.0514 1.2 15
  77.0361 76.7 999
  78.0436 6.1 79
  79.052 9.2 119
  81.0311 1.6 20
  89.0361 0.9 11
  91.0517 19 247
  103.0515 3.3 42
  105.0408 2.1 27
  107.046 15.8 205
  111.0232 0.8 10
  121.0095 0.8 10
  121.0619 4.9 63
  134.0173 0.9 11
  135.0236 1 13
//