ACCESSION: MSBNK-Eawag-EA012811
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-014i-1900000000-726edf0fa6d6d0ea7759
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.64
  57.0447 C2H5N2+ 1 57.0447 -0.26
  58.0287 C2H4NO+ 1 58.0287 -1.04
  69.0084 C2HN2O+ 1 69.0083 0.45
  77.0386 C6H5+ 1 77.0386 0.17
  79.0542 C6H7+ 1 79.0542 -0.59
  83.024 C3H3N2O+ 1 83.024 -0.35
  90.0338 C6H4N+ 1 90.0338 -0.51
  105.0332 C7H5O+ 1 105.0335 -2.96
  105.0447 C6H5N2+ 1 105.0447 -0.42
  135.044 C8H7O2+ 2 135.0441 -0.12
  141.077 C5H9N4O+ 1 141.0771 -0.55
  146.0236 H8N3O4S+ 2 146.023 3.81
  167.0564 C6H7N4O2+ 2 167.0564 0.05
  184.006 C7H6NO3S+ 2 184.0063 -1.36
  199.0058 C8H7O4S+ 2 199.006 -0.78
  209.9852 C8H4NO4S+ 2 209.9856 -1.88
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  56.0494 25524.6 88
  57.0447 4228.6 14
  58.0287 10101.4 35
  69.0084 11037.3 38
  77.0386 15757.9 54
  79.0542 6429.1 22
  83.024 27040.7 93
  90.0338 4466.8 15
  105.0332 3335.9 11
  105.0447 3272 11
  135.044 108012.2 375
  141.077 38030.9 132
  146.0236 9341.7 32
  167.0564 287733.3 999
  184.006 2451.7 8
  199.0058 26925 93
  209.9852 7386.7 25
//