ACCESSION: EA277813
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 -0.41
  68.9971 1 C3HO2+ 68.9971 -0.81
  71.0603 1 C3H7N2+ 71.0604 -0.49
  80.0494 1 C5H6N+ 80.0495 -0.82
  81.0446 1 C4H5N2+ 81.0447 -1.41
  82.0287 1 C4H4NO+ 82.0287 -0.61
  83.024 1 C3H3N2O+ 83.024 -0.35
  92.0494 1 C6H6N+ 92.0495 -1.15
  93.0083 1 C4HN2O+ 93.0083 -0.64
  94.0652 1 C6H8N+ 94.0651 0.58
  100.0392 1 C4H6NO2+ 100.0393 -1.15
  105.0446 1 C6H5N2+ 105.0447 -1.09
  117.0446 1 C7H5N2+ 117.0447 -1.15
  120.0443 1 C7H6NO+ 120.0444 -0.83
  121.0283 1 C7H5O2+ 121.0284 -0.87
  139.0501 1 C6H7N2O2+ 139.0502 -0.82
  157.0607 1 C6H9N2O3+ 157.0608 -0.56
  182.0561 1 C7H8N3O3+ 182.056 0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0386 4699.5 83
  68.9971 2516 44
  71.0603 4796.1 85
  80.0494 2171.8 38
  81.0446 1690.8 30
  82.0287 3033.4 53
  83.024 56159.5 999
  92.0494 5403.9 96
  93.0083 6289 111
  94.0652 1449.3 25
  100.0392 3764.8 66
  105.0446 6470.6 115
  117.0446 1698.4 30
  120.0443 7267.3 129
  121.0283 2722.8 48
  139.0501 26536.8 472
  157.0607 12890.2 229
  182.0561 7273.5 129
