ACCESSION: MSBNK-Eawag-EA012807
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ar3-9200000000-b8ac9453d60a8cb200cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.69
56.0495 C3H6N+ 1 56.0495 -0.1
57.0448 C2H5N2+ 1 57.0447 1.5
58.0288 C2H4NO+ 1 58.0287 0.17
69.0084 C2HN2O+ 1 69.0083 0.3
77.0386 C6H5+ 1 77.0386 0.56
79.0543 C6H7+ 1 79.0542 0.42
83.0241 C3H3N2O+ 1 83.024 0.73
90.0339 C6H4N+ 1 90.0338 0.6
92.0257 C6H4O+ 1 92.0257 0.26
95.0491 C6H7O+ 1 95.0491 -0.12
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 -0.04
120.0207 C7H4O2+ 1 120.0206 0.74
130.0402 C7H4N3+ 2 130.04 1.82
135.044 C8H7O2+ 2 135.0441 -0.12
141.0777 C5H9N4O+ 1 141.0771 4.41
146.0225 H8N3O4S+ 2 146.023 -3.51
167.0566 C6H7N4O2+ 2 167.0564 1.49
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0385 7781.3 83
56.0495 36626.5 391
57.0448 8006.5 85
58.0288 38086.4 407
69.0084 60843.4 650
77.0386 93378.1 999
79.0543 10955.2 117
83.0241 40342.5 431
90.0339 31738.3 339
92.0257 45438.8 486
95.0491 9696.7 103
105.0335 6406.7 68
105.0447 27986.3 299
120.0207 8782.1 93
130.0402 9744 104
135.044 37991.2 406
141.0777 6813.6 72
146.0225 3391.9 36
167.0566 19470.8 208
//
