ACCESSION: EA277811
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 60%; 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  71.0603 1 C3H7N2+ 71.0604 -0.35
  83.0239 1 C3H3N2O+ 83.024 -0.59
  100.0393 1 C4H6NO2+ 100.0393 0.35
  120.0445 1 C7H6NO+ 120.0444 0.83
  121.0282 1 C7H5O2+ 121.0284 -1.87
  135.0555 1 C7H7N2O+ 135.0553 1.49
  139.0501 1 C6H7N2O2+ 139.0502 -0.68
  148.0393 1 C8H6NO2+ 148.0393 -0.37
  156.0766 1 C6H10N3O2+ 156.0768 -0.72
  157.0607 1 C6H9N2O3+ 157.0608 -0.56
  161.0343 1 C8H5N2O2+ 161.0346 -1.7
  162.0184 1 C8H4NO3+ 162.0186 -1.11
  163.0501 1 C8H7N2O2+ 163.0502 -0.88
  182.0559 1 C7H8N3O3+ 182.056 -0.87
  212.0012 1 C8H6NO4S+ 212.0012 -0.02
  227.0122 1 C8H7N2O4S+ 227.0121 0.64
  252.9914 1 C9H5N2O5S+ 252.9914 0.04
  255.0433 1 C10H11N2O4S+ 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
