ACCESSION: EA012812
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$FOCUSED_ION: BASE_PEAK 382.0825
MS$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 -0.5
  56.0494 1 C3H6N+ 56.0495 -0.81
  57.0446 1 C2H5N2+ 57.0447 -1.48
  58.0287 1 C2H4NO+ 58.0287 -0.69
  69.0083 1 C2HN2O+ 69.0083 -0.42
  77.0385 1 C6H5+ 77.0386 -0.47
  79.0542 1 C6H7+ 79.0542 -0.97
  83.024 1 C3H3N2O+ 83.024 -0.11
  90.0338 1 C6H4N+ 90.0338 -0.17
  92.0257 1 C6H4O+ 92.0257 0.15
  95.0491 1 C6H7O+ 95.0491 -0.01
  105.0334 1 C7H5O+ 105.0335 -0.68
  105.0447 1 C6H5N2+ 105.0447 -0.23
  120.0206 1 C7H4O2+ 120.0206 0.08
  135.044 1 C8H7O2+ 135.0441 -0.19
  141.077 1 C5H9N4O+ 141.0771 -0.83
  146.0234 1 H8N3O4S+ 146.023 2.65
  167.0563 1 C6H7N4O2+ 167.0564 -0.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  53.0386 1724.2 27
  56.0494 25216.1 406
  57.0446 3534.8 56
  58.0287 19208.9 309
  69.0083 19678.7 316
  77.0385 32966.3 530
  79.0542 5025.3 80
  83.024 31027.1 499
  90.0338 11865.1 191
  92.0257 9387.4 151
  95.0491 3700.4 59
  105.0334 3602.7 58
  105.0447 10468.2 168
  120.0206 5436 87
  135.044 56226.5 905
  141.077 9559.2 153
  146.0234 4863.6 78
  167.0563 62030 999
