ACCESSION: MSBNK-Eawag-EA012813
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-05r3-9200000000-a57cccc3342750ca60c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.26
  56.0494 C3H6N+ 1 56.0495 -0.81
  57.0447 C2H5N2+ 1 57.0447 -0.78
  58.0287 C2H4NO+ 1 58.0287 -0.69
  69.0083 C2HN2O+ 1 69.0083 0.01
  77.0386 C6H5+ 1 77.0386 -0.09
  79.0543 C6H7+ 1 79.0542 1.18
  83.024 C3H3N2O+ 1 83.024 0.13
  90.0338 C6H4N+ 1 90.0338 0.05
  92.0256 C6H4O+ 1 92.0257 -0.39
  95.0491 C6H7O+ 1 95.0491 -0.75
  105.0335 C7H5O+ 1 105.0335 -0.39
  105.0447 C6H5N2+ 1 105.0447 -0.61
  120.0204 C7H4O2+ 1 120.0206 -1.34
  130.0399 C7H4N3+ 1 130.04 -0.49
  135.044 C8H7O2+ 2 135.0441 -0.27
  167.0563 C6H7N4O2+ 2 167.0564 -0.49
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  53.0385 1951.6 49
  56.0494 13076.8 331
  57.0447 1743.4 44
  58.0287 11226.1 284
  69.0083 19788.4 502
  77.0386 39370.3 999
  79.0543 3372.2 85
  83.024 15650.5 397
  90.0338 15919 403
  92.0256 16518.7 419
  95.0491 4586.6 116
  105.0335 2133 54
  105.0447 12488.3 316
  120.0204 2794.6 70
  130.0399 2355.2 59
  135.044 15535.3 394
  167.0563 9899.4 251
//