ACCESSION: MSBNK-BAFG-CSL23111017395
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9700000000-705a6a86154a6723f691
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  38.0146 0.1 90
  49.005 0.2 181
  51.0222 0.5 454
  57.0127 0.2 181
  65.0324 0.3 272
  70.0198 0.1 90
  74.0132 0.3 272
  75.0083 0.1 90
  75.0219 0.3 272
  76.0167 0.5 454
  77.0373 1.1 999
  79.053 0.2 181
  81.0137 0.3 272
  82.0189 0.1 90
  83.0268 0.1 90
  88.0153 0.1 90
  89.0378 0.1 90
  95.0281 0.1 90
  96.0219 0.2 181
  99.0221 0.2 181
  101.039 0.2 181
  103.0537 0.1 90
  107.0286 0.4 363
  108.0247 0.3 272
  114.033 0.2 181
  115.0528 0.1 90
  120.0338 0.1 90
  122.0394 0.2 181
  124.0184 0.1 90
  125.038 0.1 90
  127.0522 0.1 90
  128.0473 0.1 90
  129.0462 0.1 90
  132.0258 0.1 90
  139.0493 0.2 181
  140.0504 0.1 90
  147.0486 0.1 90
  148.0543 0.1 90
  152.0444 0.2 181
  152.0614 0.1 90
  153.0507 0.2 181
  154.0419 0.1 90
  154.0635 0.2 181
  162.0318 0.2 181
  164.0478 0.1 90
  182.0515 0.3 272
  183.0584 0.1 90
//