ACCESSION: MSBNK-BAFG-CSL23111017380
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0fb9-7900000000-c3117dd4815772bb7789
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0226 0.1 66
  51.022 0.6 399
  57.013 0.1 66
  69.0086 0.2 133
  70.0194 0.1 66
  74.0142 0.1 66
  75.0218 0.5 333
  76.0176 0.3 199
  77.0374 1.5 999
  79.0528 0.5 333
  81.0116 0.2 133
  83.028 0.1 66
  88.0171 0.2 133
  89.038 0.1 66
  95.0288 0.1 66
  96.0228 0.5 333
  99.0228 0.1 66
  101.0389 0.4 266
  107.0263 0.6 399
  108.0225 0.3 199
  114.0325 0.1 66
  115.0531 0.1 66
  120.034 0.2 133
  121.0307 0.1 66
  122.0394 0.1 66
  123.0377 0.1 66
  124.0178 0.4 266
  128.0489 0.2 133
  129.0412 0.2 133
  133.0432 0.1 66
  134.0395 0.1 66
  135.0459 0.4 266
  139.0532 0.1 66
  145.0319 0.1 66
  146.0385 0.1 66
  146.0516 0.1 66
  148.0508 0.2 133
  151.0303 0.1 66
  152.0124 0.1 66
  152.053 0.5 333
  153.0429 0.3 199
  154.0637 0.1 66
  158.0383 0.1 66
  165.0632 0.2 133
  173.0571 0.1 66
  179.027 0.4 266
  179.0634 0.1 66
  189.0423 0.2 133
  191.0709 0.1 66
  195.047 0.1 66
//