ACCESSION: MSBNK-Eawag-EA277805
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2778

CH$NAME: Foramsulfuron
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethyl-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₆O₇S
CH$EXACT_MASS: 452.1114
CH$SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS 173159-57-4
CH$LINK: PUBCHEM CID:11419598
CH$LINK: INCHIKEY PXDNXJSDGQBLKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9594484
CH$LINK: COMPTOX DTXSID7034753

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 475.1014
MS$FOCUSED_ION: PRECURSOR_M/Z 453.1187
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 1.3.1

PK$SPLASH: splash10-001i-1910000000-6c86add913ed572d4a9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  82.0288 C4H4NO+ 1 82.0287 0.97
  83.024 C3H3N2O+ 1 83.024 0.25
  100.0392 C4H6NO2+ 1 100.0393 -0.75
  105.0451 C6H5N2+ 1 105.0447 3.29
  107.0605 C6H7N2+ 1 107.0604 1.08
  120.0443 C7H6NO+ 1 120.0444 -1.08
  121.0284 C7H5O2+ 1 121.0284 0.03
  135.0551 C7H7N2O+ 1 135.0553 -1.4
  139.0502 C6H7N2O2+ 1 139.0502 0.12
  148.0392 C8H6NO2+ 2 148.0393 -0.51
  156.0768 C6H10N3O2+ 1 156.0768 0.37
  157.0607 C6H9N2O3+ 1 157.0608 -0.18
  161.0347 C8H5N2O2+ 3 161.0346 0.66
  162.0189 C8H4NO3+ 2 162.0186 2.16
  182.056 C7H8N3O3+ 2 182.056 -0.04
  212.0009 C8H6NO4S+ 3 212.0012 -1.63
  227.0113 C14HN3O+ 3 227.0114 -0.32
  252.9916 C9H5N2O5S+ 3 252.9914 1.11
  255.0434 C10H11N2O4S+ 2 255.0434 -0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  82.0288 3479.1 9
  83.024 98145.2 265
  100.0392 6550.4 17
  105.0451 2964.3 8
  107.0605 3729 10
  120.0443 9502.9 25
  121.0284 8076.2 21
  135.0551 5409.4 14
  139.0502 66265.8 179
  148.0392 23129.4 62
  156.0768 44875 121
  157.0607 95289.1 258
  161.0347 11840.7 32
  162.0189 5115.2 13
  182.056 368752.7 999
  212.0009 29484.2 79
  227.0113 16844.7 45
  252.9916 6831.4 18
  255.0434 24916.5 67
//