ACCESSION: MSBNK-Eawag-EQ00316701
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 15%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3167

CH$NAME: Flumioxazin
CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₅FN₂O₄
CH$EXACT_MASS: 354.1015852
CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2
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$LINK: CHEBI 8939
CH$LINK: KEGG C11035
CH$LINK: PUBCHEM CID:92425
CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83443

AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min

MS$FOCUSED_ION: BASE_PEAK 355.1091
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1

PK$SPLASH: splash10-0a4i-0009000000-ab6ea082b79f5fc986a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  327.1141 C18H16FN2O3+ 1 327.1139 0.33
  355.1089 C19H16FN2O4+ 1 355.1089 0.2
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  327.1141 5151433.5 113
  355.1089 45202968 999
//