ACCESSION: MSBNK-BAFG-CSL23111017382
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-9400000000-ac38861861cb752ca935
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.022 1 999
  52.0165 0.1 99
  57.0131 0.2 199
  65.0347 0.1 99
  73.0071 0.1 99
  74.0142 0.2 199
  75.0087 0.1 99
  75.0224 0.8 799
  76.0166 0.3 299
  76.0278 0.1 99
  77.0371 1 999
  79.0533 0.3 299
  81.0132 0.3 299
  88.0166 0.1 99
  89.0366 0.2 199
  96.0228 0.1 99
  98.0386 0.1 99
  99.0082 0.1 99
  99.0195 0.2 199
  100.0204 0.1 99
  101.0363 0.5 499
  107.0272 0.4 399
  108.0232 0.1 99
  113.0273 0.1 99
  116.0466 0.1 99
  120.0345 0.1 99
  123.0353 0.1 99
  124.0204 0.2 199
  135.0488 0.1 99
  141.0532 0.2 199
  145.0435 0.1 99
  147.0273 0.2 199
  152.0153 0.1 99
  164.0559 0.1 99
  177.0581 0.2 199
//