ACCESSION: MSBNK-Eawag-EA012862
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 380.0664
MS$FOCUSED_ION: PRECURSOR_M/Z 380.067
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$SPLASH: splash10-000i-0900000000-d969f0791fd221715b23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.9
  66.0099 C2N3- 1 66.0098 1.2
  82.0409 C3H4N3- 1 82.0411 -2.57
  107.0364 C4H3N4- 1 107.0363 0.75
  109.0516 C4H5N4- 1 109.052 -3.57
  124.0388 C4H4N4O- 1 124.0391 -2.01
  125.0469 C4H5N4O- 1 125.0469 0.21
  139.0626 C5H7N4O- 1 139.0625 0.54
  181.9921 C7H4NO3S- 1 181.9917 1.88
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0146 4719.4 30
  66.0099 12632.7 81
  82.0409 5591.6 36
  107.0364 50779.7 328
  109.0516 3939.2 25
  124.0388 3216.3 20
  125.0469 3447.2 22
  139.0626 154440.2 999
  181.9921 2692.8 17
//