ACCESSION: MSBNK-BAFG-CSL23111017389
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$SPLASH: splash10-002k-0391000000-274e8090a25749335b0c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  41.039 0.1 18
  68.052 0.1 18
  75.0258 0.2 37
  77.037 0.4 74
  79.054 0.6 111
  81.0337 0.1 18
  81.0679 0.1 18
  83.0312 0.1 18
  107.0473 0.8 148
  121.0439 0.4 74
  128.0468 0.2 37
  129.0402 0.1 18
  134.0362 0.2 37
  134.0582 0.1 18
  135.043 0.4 74
  138.033 0.2 37
  148.055 1.3 240
  149.0393 0.6 111
  150.0337 0.1 18
  152.0137 0.2 37
  156.0452 0.3 55
  160.0452 0.1 18
  162.0292 0.1 18
  163.0302 0.2 37
  165.0452 0.1 18
  176.0501 1.5 277
  177.0577 0.3 55
  181.0747 0.1 18
  190.0548 0.2 37
  191.0244 0.1 18
  191.0588 0.3 55
  195.0911 0.1 18
  200.0909 0.1 18
  201.044 0.4 74
  203.0619 0.1 18
  204.0445 1 185
  205.0396 0.1 18
  209.0693 0.2 37
  215.0607 0.4 74
  219.0569 0.5 92
  221.0716 0.3 55
  223.0657 0.3 55
  223.0867 0.1 18
  230.0642 0.2 37
  230.0971 0.2 37
  232.0392 0.6 111
  237.0983 0.1 18
  239.0667 0.1 18
  243.0525 0.2 37
  243.0914 0.1 18
  244.0683 0.2 37
  244.0804 0.1 18
  251.0808 0.3 55
  251.0982 0.3 55
  253.0759 0.5 92
  257.0706 0.4 74
  258.0941 0.3 55
  259.0502 1.5 277
  260.0713 0.6 111
  265.0575 0.1 18
  266.0832 0.1 18
  267.0914 0.5 92
  269.0703 0.5 92
  271.0539 0.2 37
  271.0858 0.2 37
  274.0904 0.4 74
  279.0642 0.1 18
  279.0756 0.9 166
  279.1087 0.2 37
  281.1082 0.2 37
  285.0684 2 370
  285.102 0.6 111
  286.082 0.3 55
  287.0816 1.7 314
  297.102 0.2 37
  298.0845 0.1 18
  299.0813 5.4 999
  299.1029 0.2 37
  299.1193 0.1 18
  301.0988 0.2 37
  307.1082 0.5 92
  313.1001 0.6 111
  316.0819 0.1 18
  327.0759 0.8 148
  327.1129 1.9 351
  355.1083 0.7 129
//