ACCESSION: EA277807
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 90%; R=7500; [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 90 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0386 1 C5H5+ 65.0386 -0.25
  68.9972 1 C3HO2+ 68.9971 0.93
  71.0603 1 C3H7N2+ 71.0604 -0.35
  80.0495 1 C5H6N+ 80.0495 0.93
  82.0286 1 C4H4NO+ 82.0287 -1.83
  83.024 1 C3H3N2O+ 83.024 -0.23
  92.0495 1 C6H6N+ 92.0495 0.16
  93.0083 1 C4HN2O+ 93.0083 0.01
  94.0651 1 C6H8N+ 94.0651 -0.49
  100.0391 1 C4H6NO2+ 100.0393 -2.05
  105.0445 1 C6H5N2+ 105.0447 -1.95
  117.0442 1 C7H5N2+ 117.0447 -4.4
  120.0446 1 C7H6NO+ 120.0444 1.41
  121.0281 1 C7H5O2+ 121.0284 -2.53
  139.0501 1 C6H7N2O2+ 139.0502 -1.03
  157.0605 1 C6H9N2O3+ 157.0608 -1.58
  161.0345 1 C8H5N2O2+ 161.0346 -0.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0386 11184 79
  68.9972 5108.4 36
  71.0603 13598.6 96
  80.0495 4758 33
  82.0286 7235 51
  83.024 140874.8 999
  92.0495 18826.9 133
  93.0083 13205.8 93
  94.0651 3311.6 23
  100.0391 6710.1 47
  105.0445 14184.9 100
  117.0442 3588.6 25
  120.0446 15798.8 112
  121.0281 9498.1 67
  139.0501 65857.3 467
  157.0605 31797.4 225
  161.0345 5345.7 37
