ACCESSION: MSBNK-Eawag-EA012806
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-ITFT; MS2; CE: 75%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0670-8900000000-ebe7a7b6c7e7a2418086
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.38
56.0494 C3H6N+ 1 56.0495 -0.99
57.0448 C2H5N2+ 1 57.0447 1.5
58.0287 C2H4NO+ 1 58.0287 -0.69
69.0083 C2HN2O+ 1 69.0083 0.01
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 -0.97
83.024 C3H3N2O+ 1 83.024 -0.23
90.0338 C6H4N+ 1 90.0338 -0.39
92.0257 C6H4O+ 1 92.0257 0.04
95.049 C6H7O+ 1 95.0491 -1.28
100.0504 C3H6N3O+ 1 100.0505 -0.88
105.0334 C7H5O+ 1 105.0335 -0.49
105.0447 C6H5N2+ 1 105.0447 -0.61
107.0494 C7H7O+ 1 107.0491 2.88
120.0204 C7H4O2+ 1 120.0206 -1.42
120.044 C7H6NO+ 1 120.0444 -3.08
130.0398 C7H4N3+ 1 130.04 -1.64
135.044 C8H7O2+ 2 135.0441 -0.19
141.0771 C5H9N4O+ 1 141.0771 -0.19
146.0236 H8N3O4S+ 3 146.023 4.36
167.0563 C6H7N4O2+ 2 167.0564 -0.49
199.0057 C8H7O4S+ 2 199.006 -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
//
