ACCESSION: MSBNK-Eawag-EA277852
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 9594484
CH$LINK: COMPTOX DTXSID7034753

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 451.1035
MS$FOCUSED_ION: PRECURSOR_M/Z 451.1041
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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0002-0090000000-bf5cfc73e54e4223a9f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  252.0454 C4H8N6O7- 3 252.046 -2.28
  268.0403 C10H10N3O4S- 3 268.0398 1.94
  270.0555 C10H12N3O4S- 3 270.0554 0.41
  296.0352 C11H10N3O5S- 3 296.0347 1.84
  451.1051 C17H19N6O7S- 1 451.1041 2.06
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  252.0454 10253.6 17
  268.0403 200041.9 339
  270.0555 38768.7 65
  296.0352 588138.9 999
  451.1051 80104 136
//