ACCESSION: MSBNK-BAFG-CSL2311093934
RECORD_TITLE: Prometon; 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$NAME: Prometon
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₉N₅O
CH$EXACT_MASS: 225.159
CH$SMILES: COc1nc(NC(C)C)nc(NC(C)C)n1
CH$IUPAC: InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)
CH$LINK: CAS 1610-18-0
CH$LINK: INCHIKEY ISEUFVQQFVOBCY-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 7.392 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.1662
MS$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$SPLASH: splash10-0f7x-7910000000-c08d90fb56ee863c5510
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  43.0385 13.3 79
  57.0513 47.3 281
  58.034 14.7 87
  68.0294 47.5 282
  69.013 17.7 105
  75.0588 17.1 101
  82.0425 13.8 82
  83.0257 12.7 75
  85.0516 5.1 30
  86.0378 109.3 650
  99.0672 16.4 97
  100.052 90.6 539
  110.0464 4.8 28
  110.0712 6.3 37
  142.0732 167.8 999
  152.1168 3.3 19
  184.1194 86.7 516
  226.166 54.7 325
//