ACCESSION: EA277805
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  82.0288 1 C4H4NO+ 82.0287 0.97
  83.024 1 C3H3N2O+ 83.024 0.25
  100.0392 1 C4H6NO2+ 100.0393 -0.75
  105.0451 1 C6H5N2+ 105.0447 3.29
  107.0605 1 C6H7N2+ 107.0604 1.08
  120.0443 1 C7H6NO+ 120.0444 -1.08
  121.0284 1 C7H5O2+ 121.0284 0.03
  135.0551 1 C7H7N2O+ 135.0553 -1.4
  139.0502 1 C6H7N2O2+ 139.0502 0.12
  148.0392 1 C8H6NO2+ 148.0393 -0.51
  156.0768 1 C6H10N3O2+ 156.0768 0.37
  157.0607 1 C6H9N2O3+ 157.0608 -0.18
  161.0347 1 C8H5N2O2+ 161.0346 0.66
  162.0189 1 C8H4NO3+ 162.0186 2.16
  182.056 1 C7H8N3O3+ 182.056 -0.04
  212.0009 1 C8H6NO4S+ 212.0012 -1.63
  227.0113 1 C14HN3O+ 227.0114 -0.32
  252.9916 1 C9H5N2O5S+ 252.9914 1.11
  255.0434 1 C10H11N2O4S+ 255.0434 -0.21
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  82.0288 3479.1 9
  83.024 98145.2 265
  100.0392 6550.4 17
  105.0451 2964.3 8
  107.0605 3729 10
  120.0443 9502.9 25
  121.0284 8076.2 21
  135.0551 5409.4 14
  139.0502 66265.8 179
  148.0392 23129.4 62
  156.0768 44875 121
  157.0607 95289.1 258
  161.0347 11840.7 32
  162.0189 5115.2 13
  182.056 368752.7 999
  212.0009 29484.2 79
  227.0113 16844.7 45
  252.9916 6831.4 18
  255.0434 24916.5 67
