ACCESSION: EA277812
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 9594484
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  71.0603 1 C3H7N2+ 71.0604 -0.77
  81.0447 1 C4H5N2+ 81.0447 -0.43
  82.0286 1 C4H4NO+ 82.0287 -1.46
  83.024 1 C3H3N2O+ 83.024 -0.35
  92.0493 1 C6H6N+ 92.0495 -1.69
  100.0392 1 C4H6NO2+ 100.0393 -1.35
  105.0447 1 C6H5N2+ 105.0447 0.15
  120.0444 1 C7H6NO+ 120.0444 0.08
  121.0283 1 C7H5O2+ 121.0284 -0.79
  135.0554 1 C7H7N2O+ 135.0553 0.75
  136.0391 1 C7H6NO2+ 136.0393 -1.87
  139.0502 1 C6H7N2O2+ 139.0502 -0.39
  148.039 1 C8H6NO2+ 148.0393 -1.99
  156.0768 1 C6H10N3O2+ 156.0768 0.56
  157.0607 1 C6H9N2O3+ 157.0608 -0.5
  161.0352 1 C8H5N2O2+ 161.0346 3.83
  162.0191 1 C8H4NO3+ 162.0186 3.4
  182.0559 1 C7H8N3O3+ 182.056 -0.87
  212.0002 1 C14N2O+ 212.0005 -1.29
  255.0436 1 C10H11N2O4S+ 255.0434 0.81
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.0603 4570.1 76
  81.0447 2022.1 34
  82.0286 1980.4 33
  83.024 59338.3 999
  92.0493 2856.6 48
  100.0392 5700.9 95
  105.0447 4718.4 79
  120.0444 7889.5 132
  121.0283 5122.2 86
  135.0554 4366.7 73
  136.0391 4017.4 67
  139.0502 46651.4 785
  148.039 6521.9 109
  156.0768 4878.9 82
  157.0607 36812.9 619
  161.0352 2981.1 50
  162.0191 2317.1 39
  182.0559 36390.4 612
  212.0002 2726.9 45
  255.0436 1842.3 31
