ACCESSION: MSBNK-BAFG-CSL2311094618
RECORD_TITLE: Methabenzthiazuron; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0uka-5900000000-ee212157683beec9ed79
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0331 5.9 23
  65.0425 19.8 79
  68.9829 7.8 31
  69.9902 12.9 52
  77.0399 3.3 13
  79.0437 4.7 18
  80.052 46.6 187
  91.0424 4.2 16
  92.0508 8.1 32
  94.9955 13.1 52
  96.0047 184 742
  97.0108 5.6 22
  105.0439 3.8 15
  106.0523 10.7 43
  108.0019 2.8 11
  109.0104 28.3 114
  118.0521 19.3 77
  122.0051 18.8 75
  123.0139 156.7 631
  124.0208 31.9 128
  131.0601 5.8 23
  132.067 4.1 16
  136.0195 4.1 16
  150.025 247.7 999
  165.0475 12.8 51
//