ACCESSION: EA012806
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; 75%; R=7500; [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 7500
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$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0386 1 C4H5+ 53.0386 1.38
  56.0494 1 C3H6N+ 56.0495 -0.99
  57.0448 1 C2H5N2+ 57.0447 1.5
  58.0287 1 C2H4NO+ 58.0287 -0.69
  69.0083 1 C2HN2O+ 69.0083 0.01
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0542 1 C6H7+ 79.0542 -0.97
  83.024 1 C3H3N2O+ 83.024 -0.23
  90.0338 1 C6H4N+ 90.0338 -0.39
  92.0257 1 C6H4O+ 92.0257 0.04
  95.049 1 C6H7O+ 95.0491 -1.28
  100.0504 1 C3H6N3O+ 100.0505 -0.88
  105.0334 1 C7H5O+ 105.0335 -0.49
  105.0447 1 C6H5N2+ 105.0447 -0.61
  107.0494 1 C7H7O+ 107.0491 2.88
  120.0204 1 C7H4O2+ 120.0206 -1.42
  120.044 1 C7H6NO+ 120.0444 -3.08
  130.0398 1 C7H4N3+ 130.04 -1.64
  135.044 1 C8H7O2+ 135.0441 -0.19
  141.0771 1 C5H9N4O+ 141.0771 -0.19
  146.0236 1 H8N3O4S+ 146.023 4.36
  167.0563 1 C6H7N4O2+ 167.0564 -0.49
  199.0057 1 C8H7O4S+ 199.006 -1.39
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  53.0386 6295.7 44
  56.0494 55683.7 390
  57.0448 7406.7 51
  58.0287 39068.3 274
  69.0083 43112.2 302
  77.0386 82113 576
  79.0542 17989.4 126
  83.024 60207.1 422
  90.0338 22226.4 155
  92.0257 19276 135
  95.049 10653.5 74
  100.0504 3290.5 23
  105.0334 6692.9 46
  105.0447 23480 164
  107.0494 2691.3 18
  120.0204 15040 105
  120.044 8544.3 59
  130.0398 9122.2 63
  135.044 135308.7 949
  141.0771 26555.7 186
  146.0236 13338.5 93
  167.0563 142391.6 999
  199.0057 5403 37
