ACCESSION: MSBNK-Eawag-EQ316701
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3167

CH$NAME: Flumioxazin
CH$NAME: 2-(7-fluoranyl-3-oxidanylidene-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$EXACT_MASS: 354.10159
CH$SMILES: O=C3\C4=C(/C(=O)N3c2c(F)cc1OCC(=O)N(c1c2)CC#C)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$LINK: KEGG C11035
CH$LINK: PUBCHEM CID:92425
CH$LINK: INCHIKEY FOUWCSDKDDHKQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83443
CH$LINK: COMPTOX DTXSID7032555

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 355.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-0a4i-0009000000-26962ff1f0644b52b12b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  176.0507 C10H7FNO+ 1 176.0506 0.52
  190.0538 C10H7FN2O+ 1 190.0537 0.36
  204.0456 C11H7FNO2+ 1 204.0455 0.38
  281.108 C17H14FN2O+ 1 281.1085 -1.77
  297.1026 C17H14FN2O2+ 1 297.1034 -2.46
  299.0825 C16H12FN2O3+ 2 299.0826 -0.56
  299.119 C17H16FN2O2+ 1 299.119 -0.01
  307.1074 C18H15N2O3+ 2 307.1077 -0.91
  309.1033 C18H14FN2O2+ 1 309.1034 -0.36
  313.0978 C17H14FN2O3+ 1 313.0983 -1.59
  316.0852 C16H13FN2O4+ 2 316.0854 -0.46
  327.1139 C18H16FN2O3+ 1 327.1139 -0.3
  329.0931 C17H14FN2O4+ 1 329.0932 -0.19
  355.1087 C19H16FN2O4+ 1 355.1089 -0.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  176.0507 872526.2 3
  190.0538 372824.7 1
  204.0456 2645834.7 9
  281.108 374262.6 1
  297.1026 620380.9 2
  299.0825 748274.4 2
  299.119 326507 1
  307.1074 2845865.7 9
  309.1033 338451.7 1
  313.0978 574115.2 1
  316.0852 383856.8 1
  327.1139 34013998.1 117
  329.0931 971228.6 3
  355.1087 288767805.3 999
//