ACCESSION: MSBNK-BAFG-CSL23111017391
RECORD_TITLE: Flumioxazin; 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$NAME: Flumioxazin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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$SPLASH: splash10-0a71-0492000000-a2858ddf7e48903451f8
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  51.0201 0.1 35
  75.0216 0.1 35
  77.0369 0.5 178
  79.0542 0.5 178
  80.0481 0.1 35
  81.0705 0.3 107
  91.0535 0.1 35
  101.0381 0.1 35
  107.0483 1.1 392
  121.0427 0.6 214
  134.0398 0.2 71
  134.0614 0.2 71
  138.0375 0.1 35
  140.0512 0.1 35
  148.0538 1 356
  149.0398 0.4 142
  149.0619 0.1 35
  156.0411 0.2 71
  160.0416 0.1 35
  172.0524 0.3 107
  175.0401 0.1 35
  176.05 1.4 499
  177.0502 0.4 142
  178.0517 0.1 35
  179.0274 0.1 35
  188.0777 0.2 71
  189.0455 0.2 71
  190.0524 0.3 107
  191.0596 0.1 35
  192.0431 0.1 35
  198.0653 0.6 214
  200.0771 0.1 35
  203.0652 0.3 107
  204.04 0.3 107
  205.0456 0.2 71
  205.0778 0.1 35
  209.11 0.1 35
  210.0604 0.2 71
  212.0804 0.1 35
  213.0431 0.2 71
  213.0872 0.2 71
  219.0583 0.3 107
  221.0705 0.3 107
  223.0636 0.6 214
  229.0764 0.2 71
  230.0586 0.4 142
  231.0587 0.2 71
  231.0924 0.1 35
  232.0402 0.1 35
  232.077 0.2 71
  239.064 0.1 35
  239.0775 0.2 71
  243.0577 0.4 142
  249.0597 0.2 71
  251.0812 0.3 107
  251.0948 0.2 71
  253.0754 0.1 35
  253.0848 0.2 71
  257.0734 0.3 107
  258.0622 0.2 71
  258.0952 0.2 71
  259.0499 1.4 499
  260.0697 0.2 71
  266.0839 0.2 71
  267.0892 0.1 35
  269.0697 0.3 107
  271.05 0.4 142
  271.0896 0.6 214
  274.0877 0.3 107
  279.072 0.3 107
  285.0697 1.5 535
  285.1009 0.1 35
  286.0832 0.2 71
  287.0809 1 356
  297.0645 0.1 35
  299.083 2.8 999
  300.0569 0.2 71
  301.1003 0.4 142
  313.0964 0.6 214
  316.0981 0.5 178
  327.0844 0.3 107
  327.115 1.2 428
  355.1121 1.5 535
//