ACCESSION: MSBNK-Eawag-EQ309901
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 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 12.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 347.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 347.102
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$SPLASH: splash10-0002-0029000000-912221c78bb2c1fcbc89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0336 C3H5O+ 1 57.0335 1.21
  231.0182 C6H7N4O4S+ 1 231.0183 -0.1
  240.0616 C9H10N3O5+ 1 240.0615 0.47
  241.0514 C9H11N3O3S+ 1 241.0516 -0.89
  241.9866 C7H4N3O5S+ 1 241.9866 0.13
  243.0183 C7H7N4O4S+ 1 243.0183 0.03
  245.9818 C6H4N3O6S+ 1 245.9815 0.89
  247.0131 C6H7N4O5S+ 1 247.0132 -0.11
  256.0385 C9H10N3O4S+ 1 256.0387 -0.4
  259.0132 C7H7N4O5S+ 1 259.0132 0.01
  263.008 C6H7N4O6S+ 1 263.0081 -0.16
  270.0418 C9H10N4O4S+ 2 270.0417 0.23
  271.0496 C9H11N4O4S+ 2 271.0496 0.14
  287.0444 C9H11N4O5S+ 2 287.0445 -0.23
  288.0283 C9H10N3O6S+ 1 288.0285 -0.46
  301.0603 C10H13N4O5S+ 2 301.0601 0.48
  305.0549 C9H13N4O6S+ 1 305.055 -0.37
  313.0966 C12H17N4O4S+ 1 313.0965 0.22
  347.1019 C12H19N4O6S+ 1 347.102 -0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  57.0336 547728.6 1
  231.0182 2680406.4 8
  240.0616 531346.1 1
  241.0514 1166799.7 3
  241.9866 481785 1
  243.0183 12044512.1 37
  245.9818 1796506.4 5
  247.0131 27693569.5 85
  256.0385 687131.6 2
  259.0132 6672228 20
  263.008 9858774.7 30
  270.0418 601796.4 1
  271.0496 2083298.2 6
  287.0444 19148428.2 59
  288.0283 20676039 63
  301.0603 4668963.9 14
  305.0549 58580774.6 180
  313.0966 1798822.3 5
  347.1019 323743590.4 999
//