ACCESSION: MSBNK-BAFG-CSL23111017384
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 70 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$NAME: Flumioxazin
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₉H₁₅FN₂O₄
CH$EXACT_MASS: 354.1016
CH$SMILES: C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4
CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
CH$LINK: CAS 103361-09-7
CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 11.704 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$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$SPLASH: splash10-0fb9-3920000000-6c41c6a117ac29224260
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.0179 0.1 83
  51.0223 0.2 166
  52.0295 0.1 83
  53.038 0.3 249
  75.0213 0.2 166
  77.0376 1.2 999
  78.0323 0.2 166
  78.0384 0.2 166
  79.0532 0.9 749
  80.0617 0.2 166
  83.0319 0.2 166
  95.0299 0.1 83
  101.0381 0.6 499
  107.0281 0.3 249
  107.0502 0.4 333
  108.024 0.1 83
  116.0466 0.1 83
  121.043 0.3 249
  122.0396 0.2 166
  124.0175 0.1 83
  128.0471 0.3 249
  129.0438 0.3 249
  133.0461 0.2 166
  134.0368 0.2 166
  134.0582 0.2 166
  135.0463 0.2 166
  138.0364 0.2 166
  139.0529 0.1 83
  141.0539 0.2 166
  146.0382 0.1 83
  146.0611 0.1 83
  147.0469 0.1 83
  148.0544 1 832
  149.0384 0.1 83
  149.0653 0.3 249
  150.0315 0.3 249
  151.0294 0.2 166
  152.0145 0.1 83
  152.0496 0.1 83
  153.067 0.3 249
  154.0384 0.2 166
  154.0636 0.5 416
  163.0306 0.2 166
  163.0696 0.1 83
  164.0496 0.1 83
  167.0689 0.1 83
  168.0436 0.1 83
  168.0715 0.3 249
  171.0405 0.1 83
  171.0625 0.1 83
  173.0479 0.2 166
  175.0401 0.1 83
  176.0503 0.2 166
  177.0426 0.3 249
  179.0249 0.3 249
  183.0536 0.4 333
  185.0605 0.1 83
  186.0642 0.3 249
  187.0456 0.1 83
  189.0447 0.1 83
  191.0263 0.2 166
  191.0596 0.2 166
  195.0488 0.3 249
  196.0729 0.1 83
  198.0712 0.1 83
  201.051 0.3 249
  204.042 0.1 83
  205.0406 0.1 83
  207.0935 0.1 83
  210.0537 0.3 249
  211.0608 0.2 166
  212.0815 0.4 333
  215.0585 0.1 83
  215.0749 0.1 83
  216.0454 0.1 83
  223.0615 0.2 166
  226.0563 0.3 249
  230.0578 0.1 83
  231.0564 0.2 166
  239.0721 0.2 166
  240.074 0.2 166
  243.0663 0.2 166
  259.0505 0.4 333
  287.0788 0.2 166
//