ACCESSION: MSBNK-Athens_Univ-AU263101
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2631

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$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$LINK: CHEMSPIDER 83443
CH$LINK: COMPTOX DTXSID7032555

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 420.0943
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0a4i-0009000000-8cb9abb7e0166e49492d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  327.1136 C18H16FN2O3+ 1 327.1139 -1.12
  339.0771 C18H12FN2O4+ 1 339.0776 -1.26
  355.1084 C19H16FN2O4+ 1 355.1089 -1.24
  356.1134 C18[13]CH16FN2O4+ 1 356.1128 1.71
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  327.1136 892 99
  339.0771 392 43
  355.1084 9000 999
  356.1134 1944 215
//