ACCESSION: MSBNK-Eawag-EA012812
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 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$SPLASH: splash10-0670-9800000000-2e9a243f53fb7e7ab163
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
56.0494 C3H6N+ 1 56.0495 -0.81
57.0446 C2H5N2+ 1 57.0447 -1.48
58.0287 C2H4NO+ 1 58.0287 -0.69
69.0083 C2HN2O+ 1 69.0083 -0.42
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 -0.97
83.024 C3H3N2O+ 1 83.024 -0.11
90.0338 C6H4N+ 1 90.0338 -0.17
92.0257 C6H4O+ 1 92.0257 0.15
95.0491 C6H7O+ 1 95.0491 -0.01
105.0334 C7H5O+ 1 105.0335 -0.68
105.0447 C6H5N2+ 1 105.0447 -0.23
120.0206 C7H4O2+ 1 120.0206 0.08
135.044 C8H7O2+ 2 135.0441 -0.19
141.077 C5H9N4O+ 1 141.0771 -0.83
146.0234 H8N3O4S+ 2 146.023 2.65
167.0563 C6H7N4O2+ 2 167.0564 -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
//
