ACCESSION: MSBNK-Athens_Univ-AU263102
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 8.760 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$FOCUSED_ION: BASE_PEAK 420.0948
MS$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$SPLASH: splash10-0a4i-0019000000-eb0080e999ed34e5e4ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0493 C13H6N+ 4 176.0495 -0.86
  204.0433 C14H6NO+ 3 204.0444 -5.27
  236.1269 C16H16N2+ 1 236.1308 -16.73
  299.0812 C19H11N2O2+ 2 299.0815 -1.1
  299.1188 C17H16FN2O2+ 1 299.119 -0.93
  301.0975 C19H13N2O2+ 2 301.0972 1.29
  307.107 C18H15N2O3+ 3 307.1077 -2.44
  313.0975 C17H14FN2O3+ 1 313.0983 -2.68
  327.1139 C18H16FN2O3+ 1 327.1139 -0.02
  328.1156 C17[13]CH16FN2O3+ 1 328.1179 -6.86
  355.1092 C19H16FN2O4+ 1 355.1089 1
  356.1125 C18[13]CH16FN2O4+ 1 356.1128 -0.73
  357.1194 C17[13]C2H16FN2O4+ 1 357.1161 9.09
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  176.0493 372 37
  204.0433 712 70
  236.1269 964 96
  299.0812 448 44
  299.1188 300 29
  301.0975 348 34
  307.107 472 47
  313.0975 400 39
  327.1139 3660 364
  328.1156 976 97
  355.1092 10024 999
  356.1125 2104 209
  357.1194 324 32
//