ACCESSION: MSBNK-BAFG-CSL23111014229
RECORD_TITLE: Dinoterb; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Dinoterb
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₀H₁₂N₂O₅
CH$EXACT_MASS: 240.0746
CH$SMILES: CC(C)(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
CH$IUPAC: InChI=1S/C10H12N2O5/c1-10(2,3)7-4-6(11(14)15)5-8(9(7)13)12(16)17/h4-5,13H,1-3H3
CH$LINK: CAS 1420-07-1
CH$LINK: INCHIKEY IIPZYDQGBIWLBU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 13.854 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 239.0673
MS$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$SPLASH: splash10-0a6r-0980000000-b4d4b761d9ef3002995d
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  45.9916 10.7 26
  107.0839 6.3 15
  123.0297 24.4 61
  136.05 10.2 25
  148.0374 10.9 27
  149.0458 45.6 115
  150.0532 28.4 71
  151.024 6.8 17
  151.0737 36.5 92
  162.0167 18.5 46
  164.0683 30.2 76
  176.0326 78.5 198
  177.0402 126.1 318
  178.0477 32.8 82
  179.068 13.4 33
  192.0639 4.8 12
  193.0711 5.6 14
  194.0425 20 50
  207.0385 395.9 999
  208.0573 9.4 23
  209.0643 5.8 14
  223.0317 4.6 11
  224.0403 4.4 11
  239.0635 48.3 121
//