ACCESSION: MSBNK-BAFG-CSL2311094170
RECORD_TITLE: Metamitron; 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$NAME: Metamitron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₀N₄O
CH$EXACT_MASS: 202.0855
CH$SMILES: CC1=NN=C(c2ccccc2)C(=O)N1N
CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
CH$LINK: CAS 41394-05-2
CH$LINK: INCHIKEY VHCNQEUWZYOAEV-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 6.783 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927
MS$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$SPLASH: splash10-0ufr-7900000000-9ef81c32e8c981a2d77a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  42.0444 34.4 374
  43.05 2.2 23
  55.0365 1.3 14
  56.018 2.7 29
  57.0507 4.2 45
  59.029 3.1 33
  65.0421 1.7 18
  72.0614 1.2 13
  77.0417 47.3 514
  79.0565 7.2 78
  80.0521 1.1 11
  83.0257 4.1 44
  89.0397 7.6 82
  91.0424 1.5 16
  92.0503 4.9 53
  93.0581 0.9 9
  104.0496 91.8 999
  105.0575 13.1 142
  106.0637 3.8 41
  107.0598 1.5 16
  117.0431 1.7 18
  118.0521 6.5 70
  119.058 1.2 13
  130.0647 3 32
  134.0714 1 10
  158.075 1 10
  159.0779 3.3 35
  173.0717 1.1 11
  174.0796 4.2 45
  175.0982 13.3 144
  203.0922 1.5 16
//