ACCESSION: MSBNK-Eawag-EA012810
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 128

CH$NAME: Metsulfuron-methyl
CH$NAME: 2-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]benzoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₅N₅O₆S
CH$EXACT_MASS: 381.0743
CH$SMILES: c1(c(cccc1)C(OC)=O)S(NC(Nc1nc(nc(n1)C)OC)=O)(=O)=O
CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
CH$LINK: CAS 74223-64-6
CH$LINK: KEGG C10946
CH$LINK: PUBCHEM CID:52999
CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 47883
CH$LINK: COMPTOX DTXSID6023864

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 382.0825
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0816
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$SPLASH: splash10-014i-0900000000-e33d6680592b7436a359
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.17
  69.0083 C2HN2O+ 1 69.0083 -0.13
  83.0239 C3H3N2O+ 1 83.024 -0.83
  120.0203 C7H4O2+ 1 120.0206 -2.67
  135.044 C8H7O2+ 2 135.0441 -0.71
  141.077 C5H9N4O+ 1 141.0771 -0.9
  146.0228 H8N3O4S+ 2 146.023 -1.12
  167.0563 C6H7N4O2+ 2 167.0564 -0.07
  184.006 C7H6NO3S+ 2 184.0063 -1.42
  199.0057 C8H7O4S+ 2 199.006 -1.14
  209.9854 C8H4NO4S+ 1 209.9856 -0.69
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  56.0494 9760.8 16
  69.0083 3535.5 5
  83.0239 8333.2 13
  120.0203 2221.8 3
  135.044 67626 113
  141.077 66437.5 111
  146.0228 1877.6 3
  167.0563 595932 999
  184.006 9360.6 15
  199.0057 108664.7 182
  209.9854 17038.4 28
//