ACCESSION: MSBNK-Eawag-EA012413
RECORD_TITLE: Thifensulfuron-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-004i-5900000000-6a58e13b2b09a999e079
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9793 C3HS+ 1 68.9793 -1.27
69.0083 C2HN2O+ 1 69.0083 -0.42
69.9872 C3H2S+ 1 69.9872 -0.04
70.995 C3H3S+ 1 70.995 0.18
78.9848 CH3O2S+ 1 78.9848 -0.09
82.9949 C4H3S+ 1 82.995 -1.3
83.024 C3H3N2O+ 1 83.024 -0.35
85.0107 C4H5S+ 1 85.0106 0.26
85.0397 C3H5N2O+ 1 85.0396 0.48
86.9899 C3H3OS+ 1 86.9899 -0.48
95.9901 C4H2NS+ 1 95.9902 -1.11
97.9821 C4H2OS+ 1 97.9821 0.03
100.0505 C3H6N3O+ 1 100.0505 -0.28
107.9906 C5H2NS+ 1 107.9902 3.64
110.9899 C5H3OS+ 1 110.9899 -0.11
111.0011 C4H3N2S+ 1 111.0011 -0.23
114.9847 C4H3O2S+ 1 114.9848 -1.36
123.985 C5H2NOS+ 1 123.9852 -1.14
125.977 C5H2O2S+ 1 125.977 -0.25
126.9848 C5H3O2S+ 1 126.9848 0.03
141.0005 C6H5O2S+ 1 141.0005 -0.19
141.0771 C5H9N4O+ 1 141.0771 0.02
143.9876 C5H4O3S+ 1 143.9876 0.16
151.98 C6H2NO2S+ 2 151.9801 -0.3
167.0563 C6H7N4O2+ 2 167.0564 -0.43
171.9518 C5H2NO2S2+ 1 171.9521 -1.96
174.9518 C5H3O3S2+ 1 174.9518 -0.19
189.9627 C5H4NO3S2+ 1 189.9627 0.15
204.9623 C6H5O4S2+ 1 204.9624 -0.33
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
68.9793 5251.3 4
69.0083 103314.4 96
69.9872 107840.1 100
70.995 10940 10
78.9848 66666.9 62
82.9949 10916.1 10
83.024 151239.5 140
85.0107 32662.4 30
85.0397 9281.1 8
86.9899 21266.9 19
95.9901 9013.3 8
97.9821 350038.9 325
100.0505 19776.7 18
107.9906 4699.7 4
110.9899 23343.6 21
111.0011 14072.2 13
114.9847 4060.6 3
123.985 19338.3 18
125.977 1072779.1 999
126.9848 9343.2 8
141.0005 76407.4 71
141.0771 52015.8 48
143.9876 46174.6 42
151.98 5292.6 4
167.0563 94286.1 87
171.9518 5139.5 4
174.9518 20147.9 18
189.9627 4652.2 4
204.9623 38329.6 35
//
