ACCESSION: MSBNK-Eawag-EA277811
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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$SPLASH: splash10-001i-1900000000-97af36b531a50d9cec8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.0603 C3H7N2+ 1 71.0604 -0.35
  83.0239 C3H3N2O+ 1 83.024 -0.59
  100.0393 C4H6NO2+ 1 100.0393 0.35
  120.0445 C7H6NO+ 1 120.0444 0.83
  121.0282 C7H5O2+ 1 121.0284 -1.87
  135.0555 C7H7N2O+ 1 135.0553 1.49
  139.0501 C6H7N2O2+ 1 139.0502 -0.68
  148.0393 C8H6NO2+ 2 148.0393 -0.37
  156.0766 C6H10N3O2+ 1 156.0768 -0.72
  157.0607 C6H9N2O3+ 1 157.0608 -0.56
  161.0343 C8H5N2O2+ 2 161.0346 -1.7
  162.0184 C8H4NO3+ 2 162.0186 -1.11
  163.0501 C8H7N2O2+ 2 163.0502 -0.88
  182.0559 C7H8N3O3+ 2 182.056 -0.87
  212.0012 C8H6NO4S+ 2 212.0012 -0.02
  227.0122 C8H7N2O4S+ 3 227.0121 0.64
  252.9914 C9H5N2O5S+ 2 252.9914 0.04
  255.0433 C10H11N2O4S+ 2 255.0434 -0.25
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  71.0603 1983.5 11
  83.0239 39822 231
  100.0393 3311.8 19
  120.0445 4167.6 24
  121.0282 5417.8 31
  135.0555 3706.1 21
  139.0501 31871.7 185
  148.0393 8569.3 49
  156.0766 17661 102
  157.0607 35712 207
  161.0343 3435.3 19
  162.0184 2029.7 11
  163.0501 4930.9 28
  182.0559 171945.6 999
  212.0012 10656.8 61
  227.0122 5591.8 32
  252.9914 3149.6 18
  255.0433 12425.2 72
//