ACCESSION: EA277806
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 0.51
  71.0604 1 C3H7N2+ 71.0604 0.22
  82.0289 1 C4H4NO+ 82.0287 2.07
  83.024 1 C3H3N2O+ 83.024 0.13
  92.0496 1 C6H6N+ 92.0495 1.03
  93.0084 1 C4HN2O+ 93.0083 0.98
  100.0392 1 C4H6NO2+ 100.0393 -0.55
  105.0447 1 C6H5N2+ 105.0447 -0.42
  107.06 1 C6H7N2+ 107.0604 -3.31
  120.0444 1 C7H6NO+ 120.0444 -0.09
  121.0284 1 C7H5O2+ 121.0284 -0.13
  135.0551 1 C7H7N2O+ 135.0553 -1.11
  136.0391 1 C7H6NO2+ 136.0393 -1.43
  139.0502 1 C6H7N2O2+ 139.0502 -0.17
  148.0394 1 C8H6NO2+ 148.0393 0.3
  156.0768 1 C6H10N3O2+ 156.0768 0.11
  157.0607 1 C6H9N2O3+ 157.0608 -0.37
  161.0349 1 C8H5N2O2+ 161.0346 2.4
  163.0506 1 C8H7N2O2+ 163.0502 2.25
  182.0559 1 C7H8N3O3+ 182.056 -0.87
  212.0006 1 C14N2O+ 212.0005 0.36
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0386 3647.4 25
  71.0604 7872.3 55
  82.0289 5206.6 36
  83.024 140804.6 999
  92.0496 9860.8 69
  93.0084 5132.9 36
  100.0392 12833.2 91
  105.0447 14761.9 104
  107.06 4213.6 29
  120.0444 24659.6 174
  121.0284 12015.6 85
  135.0551 9800.5 69
  136.0391 4876.2 34
  139.0502 97078.8 688
  148.0394 13692.9 97
  156.0768 12626.3 89
  157.0607 89757.4 636
  161.0349 8362 59
  163.0506 6427 45
  182.0559 95798 679
  212.0006 5193.7 36
