ACCESSION: MSBNK-Eawag-EQ00316702
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0a4i-0029000000-a54727f56cc70b61702a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0557 C9H7FN+ 1 148.0557 -0.19
  176.0506 C10H7FNO+ 1 176.0506 -0.1
  190.0536 C10H7FN2O+ 1 190.0537 -0.34
  204.0456 C11H7FNO2+ 1 204.0455 0.53
  253.0777 C15H10FN2O+ 1 253.0772 2.23
  260.0715 C14H11FNO3+ 2 260.0717 -1.06
  281.1086 C17H14FN2O+ 1 281.1085 0.52
  285.1029 C16H14FN2O2+ 2 285.1034 -1.86
  286.0876 C19H12NO2+ 2 286.0863 4.68
  287.0822 C15H12FN2O3+ 2 287.0826 -1.47
  297.1035 C17H14FN2O2+ 1 297.1034 0.33
  299.0832 C16H12FN2O3+ 1 299.0826 1.92
  301.0984 C16H14FN2O3+ 2 301.0983 0.21
  307.1078 C18H15N2O3+ 2 307.1077 0.16
  313.0983 C17H14FN2O3+ 1 313.0983 0.06
  327.0778 C17H12FN2O4+ 1 327.0776 0.63
  327.1137 C18H16FN2O3+ 1 327.1139 -0.7
  355.109 C19H16FN2O4+ 1 355.1089 0.29
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  148.0557 292296.3 14
  176.0506 1592896.4 79
  190.0536 447026.2 22
  204.0456 1969736.8 97
  253.0777 256904.9 12
  260.0715 656711.5 32
  281.1086 452975.6 22
  285.1029 279599.8 13
  286.0876 389077.7 19
  287.0822 583652.5 28
  297.1035 394785.4 19
  299.0832 1913162.2 95
  301.0984 387522.2 19
  307.1078 1282378.5 63
  313.0983 1603715.1 79
  327.0778 705190.2 35
  327.1137 6699164.5 332
  355.109 20117166 999
//