ACCESSION: MSBNK-BAFG-CSL23111017388
RECORD_TITLE: Flumioxazin; 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$NAME: Flumioxazin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 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$SPLASH: splash10-056s-1690000000-617ae4cf0dde430180ef
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  51.0221 0.1 41
  53.0389 0.1 41
  67.0542 0.1 41
  77.0372 0.8 333
  79.0526 0.8 333
  80.0557 0.1 41
  81.0675 0.2 83
  97.0621 0.1 41
  99.0242 0.1 41
  101.0388 0.3 124
  105.0306 0.1 41
  105.0457 0.1 41
  107.048 0.9 374
  116.0451 0.1 41
  121.0429 0.6 249
  128.0479 0.2 83
  134.0387 0.2 83
  135.0463 0.5 208
  138.0362 0.2 83
  146.0377 0.1 41
  146.0538 0.2 83
  148.0552 1 416
  149.0369 0.4 166
  149.0632 0.1 41
  150.033 0.1 41
  152.0109 0.3 124
  163.0643 0.1 41
  164.0541 0.3 124
  172.052 0.1 41
  176.0496 1.4 582
  177.0527 0.6 249
  179.0268 0.2 83
  182.0575 0.5 208
  184.0547 0.2 83
  186.0575 0.1 41
  189.0426 0.2 83
  192.0762 0.2 83
  193.0738 0.1 41
  195.0921 0.1 41
  204.041 0.1 41
  205.0356 0.3 124
  209.0674 0.1 41
  210.0548 0.3 124
  211.0664 0.4 166
  212.0849 0.4 166
  215.0595 0.2 83
  216.0481 0.1 41
  219.0543 0.4 166
  223.0651 0.1 41
  223.0794 0.1 41
  226.06 0.3 124
  226.0679 0.3 124
  226.1007 0.1 41
  230.0635 0.2 83
  230.0876 0.2 83
  231.0534 0.2 83
  232.0398 0.5 208
  239.0613 0.3 124
  240.079 0.2 83
  251.08 0.7 291
  251.0976 0.1 41
  253.0792 0.1 41
  257.0716 0.7 291
  259.0506 2.4 999
  265.0747 0.2 83
  267.0915 0.2 83
  271.0476 0.1 41
  274.0876 0.2 83
  279.0748 0.4 166
  279.0904 0.8 333
  285.0654 1.5 624
  287.0823 0.4 166
  297.0669 0.1 41
  299.0832 1.3 541
  316.0844 0.1 41
  355.1166 0.3 124
//