ACCESSION: MSBNK-BAFG-CSL23111014224
RECORD_TITLE: Dinoterb; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-004j-0900000000-c89ee1baea061c3a7a93
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  45.9915 16.4 127
  107.0836 1.3 10
  109.014 4.6 35
  119.0469 1.4 10
  123.0298 9.6 74
  128.0478 1.5 11
  130.0394 1.3 10
  131.0343 2.2 17
  132.0178 1.6 12
  132.0424 1.7 13
  134.0219 14.2 110
  135.042 1.9 14
  136.0499 6.7 52
  146.034 6.3 49
  148.0378 54.1 421
  149.0457 77.8 606
  150.0532 21.5 167
  151.0238 1.6 12
  151.0737 8.5 66
  162.0168 28.6 223
  164.0438 1.3 10
  164.069 18.8 146
  176.0323 128.1 999
  177.0402 50.2 391
  178.047 10 77
  192.0608 1.6 12
  194.0416 2.6 20
  207.0377 40.3 314
  223.0305 1.5 11
//