ACCESSION: MSBNK-BAFG-CSL2311094621
RECORD_TITLE: Methabenzthiazuron; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
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$NAME: Methabenzthiazuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₁N₃OS
CH$EXACT_MASS: 221.0623
CH$SMILES: CNC(=O)N(C)c1sc2ccccc2n1
CH$IUPAC: InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)
CH$LINK: CAS 18691-97-9
CH$LINK: INCHIKEY RRVIAQKBTUQODI-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 9.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 222.0696
MS$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$SPLASH: splash10-0v4i-1900000000-0d64e5fd11d4ec3b2880
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  58.0331 3.6 14
  65.0423 8.2 33
  80.0522 22.4 92
  92.0503 20.3 83
  94.9948 2.5 10
  96.004 37.3 153
  97.0113 3 12
  106.0522 4.3 17
  109.0103 21.7 89
  118.0525 7.1 29
  122.0057 5.8 23
  123.0138 55.7 228
  124.0217 85.9 353
  132.0672 7.2 29
  136.0214 3.2 13
  150.0248 243 999
  163.0318 5.5 22
  165.0483 219.6 902
//