ACCESSION: MSBNK-Eawag-EQ309951
RECORD_TITLE: Oryzalin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
DATE: 2015.08.25
AUTHORS: Beck B, 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 3099

CH$NAME: Oryzalin
CH$NAME: 4-(dipropylamino)-3,5-dinitro-benzenesulfonamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₄O₆S
CH$EXACT_MASS: 346.09471
CH$SMILES: [O-][N+](=O)c1cc(cc([N+]([O-])=O)c1N(CCC)CCC)S(=O)(=O)N
CH$IUPAC: InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
CH$LINK: CAS 19044-88-3
CH$LINK: PUBCHEM CID:29393
CH$LINK: INCHIKEY UNAHYJYOSSSJHH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 27326
CH$LINK: COMPTOX DTXSID8024238

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 345.0875
MS$FOCUSED_ION: PRECURSOR_M/Z 345.0874
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$SPLASH: splash10-0002-0009000000-6d960e2882fa54ce249a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.9655 NO2S- 1 77.9655 -0.55
  234.1242 C12H16N3O2- 1 234.1248 -2.52
  241.0039 C7H5N4O4S- 2 241.0037 0.79
  281.1256 C12H17N4O4- 1 281.1255 0.36
  345.0874 C12H17N4O6S- 1 345.0874 -0.14
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  77.9655 798214.4 2
  234.1242 589610.4 1
  241.0039 439826 1
  281.1256 10585327.5 30
  345.0874 344970477.5 999
//