ACCESSION: MSBNK-BAFG-CSL2311094615
RECORD_TITLE: Methabenzthiazuron; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00kb-9100000000-bc34a1b9b24c8708aa38
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0293 3.8 35
  52.0373 4.7 43
  53.0433 3.3 30
  58.034 6.7 62
  64.0343 1.6 14
  65.0417 9.9 92
  67.9755 1.1 10
  68.9831 37.7 350
  69.9912 43.8 407
  77.0393 4.6 42
  78.0385 4.2 39
  79.0437 6 55
  80.0506 11.6 107
  81.9887 4.9 45
  91.0427 5 46
  92.9803 1.9 17
  94.9955 52.4 486
  96.004 107.5 999
  97.0126 1.8 16
  105.0435 4 37
  106.0546 1.9 17
  108.0016 3.4 31
  109.009 2.3 21
  118.0511 4.7 43
  122.0055 19.9 184
  123.0128 10.6 98
  150.0242 3.6 33
//