ACCESSION: MSBNK-Eawag-EA012406
RECORD_TITLE: Thifensulfuron-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 124
CH$NAME: Thifensulfuron-methyl
CH$NAME: 3-[(4-methoxy-6-methyl-s-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H13N5O6S2
CH$EXACT_MASS: 387.0307
CH$SMILES: COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1
CH$IUPAC: InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)
CH$LINK: CAS
79277-27-3
CH$LINK: KEGG
C10957
CH$LINK: PUBCHEM
CID:73674
CH$LINK: INCHIKEY
AHTPATJNIAFOLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66325
CH$LINK: COMPTOX
DTXSID1024124
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 388.0375
MS$FOCUSED_ION: PRECURSOR_M/Z 388.038
MS$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$SPLASH: splash10-00or-2910000000-2be3150f5b2980d87771
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0293 C3H3N2+ 1 67.0291 3.21
69.0083 C2HN2O+ 1 69.0083 0.16
69.9871 C3H2S+ 1 69.9872 -0.32
73.0104 C3H5S+ 1 73.0106 -2.84
78.9848 CH3O2S+ 1 78.9848 0.04
82.9949 C4H3S+ 1 82.995 -1.3
83.024 C3H3N2O+ 1 83.024 -0.23
85.0107 C4H5S+ 1 85.0106 0.15
85.0398 C3H5N2O+ 1 85.0396 1.89
86.9899 C3H3OS+ 1 86.9899 -0.25
95.9903 C4H2NS+ 1 95.9902 0.87
97.9821 C4H2OS+ 1 97.9821 0.54
100.0505 C3H6N3O+ 1 100.0505 0.02
107.99 C5H2NS+ 1 107.9902 -1.82
110.9899 C5H3OS+ 1 110.9899 -0.2
111.0012 C4H3N2S+ 1 111.0011 0.58
123.9851 C5H2NOS+ 1 123.9852 -0.82
125.977 C5H2O2S+ 1 125.977 -0.01
126.9847 C5H3O2S+ 1 126.9848 -1.39
141.0006 C6H5O2S+ 1 141.0005 0.59
141.0772 C5H9N4O+ 1 141.0771 0.52
143.9876 C5H4O3S+ 1 143.9876 0.37
151.9806 C6H2NO2S+ 3 151.9801 3.71
167.0563 C6H7N4O2+ 2 167.0564 -0.31
174.9518 C5H3O3S2+ 1 174.9518 -0.3
189.963 C5H4NO3S2+ 1 189.9627 1.47
204.9624 C6H5O4S2+ 1 204.9624 -0.03
215.9414 C6H2NO4S2+ 2 215.942 -2.85
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
67.0293 13610.8 7
69.0083 175262.7 91
69.9871 69955.7 36
73.0104 12503.1 6
78.9848 179743.6 94
82.9949 25615.6 13
83.024 408571.8 214
85.0107 62411.6 32
85.0398 33762.1 17
86.9899 58291.1 30
95.9903 13560.5 7
97.9821 256885.8 134
100.0505 67873.4 35
107.99 16913.5 8
110.9899 39210.1 20
111.0012 31354.6 16
123.9851 27649.9 14
125.977 1904078.5 999
126.9847 30451.7 15
141.0006 396035 207
141.0772 395947.5 207
143.9876 99080.7 51
151.9806 26295.6 13
167.0563 1031742.6 541
174.9518 161096.7 84
189.963 63122.1 33
204.9624 497996.2 261
215.9414 44725.9 23
//
