ACCESSION: MSBNK-BAFG-CSL23111014228
RECORD_TITLE: Dinoterb; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-002b-0900000000-3fecd5998bf6bc3e498f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  45.9914 22.8 297
  91.0512 1.4 18
  104.0232 1 13
  109.0139 5.3 69
  110.0201 0.8 10
  117.0312 0.9 11
  119.0486 0.9 11
  123.0299 3.8 49
  128.0478 1.8 23
  130.0394 3 39
  131.0344 2.9 37
  132.0199 1.9 24
  132.0424 1.7 22
  134.0219 21.6 281
  135.0423 2.2 28
  136.0502 3.3 43
  145.0267 1.5 19
  146.0351 8.2 106
  148.0377 76.6 999
  149.0453 34.7 452
  150.0538 10.3 134
  151.0721 1.1 14
  162.0164 18.8 245
  164.0683 4.4 57
  176.0323 76 991
  177.0404 8.1 105
  178.0475 1.7 22
  207.036 3.1 40
//