ACCESSION: MSBNK-BAFG-CSL23111017385
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-004i-3900000000-65f2a118b0716ae8e897
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  51.0219 0.3 199
  75.023 0.4 266
  76.0172 0.1 66
  77.0383 1.5 999
  79.0534 0.9 599
  80.0588 0.1 66
  91.0542 0.1 66
  95.0289 0.1 66
  96.0242 0.3 199
  97.0291 0.1 66
  101.0368 0.4 266
  107.0267 0.4 266
  107.0455 0.3 199
  108.0363 0.1 66
  115.0343 0.2 133
  116.0492 0.1 66
  120.0345 0.2 133
  121.043 0.2 133
  123.0329 0.1 66
  124.017 0.2 133
  128.0462 0.2 133
  129.0428 0.2 133
  130.0265 0.1 66
  133.0422 0.2 133
  134.0387 0.2 133
  135.0223 0.4 266
  135.0458 0.1 66
  139.0518 0.1 66
  140.0487 0.1 66
  141.0447 0.3 199
  146.0449 0.2 133
  147.0443 0.1 66
  148.0325 0.2 133
  148.0546 0.4 266
  149.0593 0.1 66
  151.0303 0.3 199
  151.0579 0.1 66
  152.0141 0.2 133
  154.0633 0.1 66
  158.0421 0.1 66
  162.0336 0.2 133
  163.031 0.3 199
  165.0438 0.1 66
  167.0703 0.1 66
  168.0367 0.2 133
  171.0542 0.2 133
  172.0542 0.2 133
  173.0486 0.2 133
  176.0482 0.3 199
  177.0596 0.3 199
  179.023 0.1 66
  179.0631 0.2 133
  184.0541 0.2 133
  185.0633 0.1 66
  193.0753 0.1 66
  199.0669 0.4 266
  203.0569 0.2 133
  205.0748 0.1 66
  210.0588 0.4 266
  259.0461 0.1 66
//