ACCESSION: MSBNK-Eawag-EA277806
RECORD_TITLE: Foramsulfuron; 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 2778
CH$NAME: Foramsulfuron
CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethyl-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N6O7S
CH$EXACT_MASS: 452.1114
CH$SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C
CH$IUPAC: InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
CH$LINK: CAS
173159-57-4
CH$LINK: PUBCHEM
CID:11419598
CH$LINK: INCHIKEY
PXDNXJSDGQBLKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9594484
CH$LINK: COMPTOX
DTXSID7034753
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 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 475.1014
MS$FOCUSED_ION: PRECURSOR_M/Z 453.1187
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: splash10-001i-3900000000-a82985ec64d552f5548d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.51
71.0604 C3H7N2+ 1 71.0604 0.22
82.0289 C4H4NO+ 1 82.0287 2.07
83.024 C3H3N2O+ 1 83.024 0.13
92.0496 C6H6N+ 1 92.0495 1.03
93.0084 C4HN2O+ 1 93.0083 0.98
100.0392 C4H6NO2+ 1 100.0393 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.42
107.06 C6H7N2+ 1 107.0604 -3.31
120.0444 C7H6NO+ 1 120.0444 -0.09
121.0284 C7H5O2+ 1 121.0284 -0.13
135.0551 C7H7N2O+ 1 135.0553 -1.11
136.0391 C7H6NO2+ 1 136.0393 -1.43
139.0502 C6H7N2O2+ 1 139.0502 -0.17
148.0394 C8H6NO2+ 2 148.0393 0.3
156.0768 C6H10N3O2+ 1 156.0768 0.11
157.0607 C6H9N2O3+ 1 157.0608 -0.37
161.0349 C8H5N2O2+ 2 161.0346 2.4
163.0506 C8H7N2O2+ 2 163.0502 2.25
182.0559 C7H8N3O3+ 2 182.056 -0.87
212.0006 C14N2O+ 3 212.0005 0.36
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
65.0386 3647.4 25
71.0604 7872.3 55
82.0289 5206.6 36
83.024 140804.6 999
92.0496 9860.8 69
93.0084 5132.9 36
100.0392 12833.2 91
105.0447 14761.9 104
107.06 4213.6 29
120.0444 24659.6 174
121.0284 12015.6 85
135.0551 9800.5 69
136.0391 4876.2 34
139.0502 97078.8 688
148.0394 13692.9 97
156.0768 12626.3 89
157.0607 89757.4 636
161.0349 8362 59
163.0506 6427 45
182.0559 95798 679
212.0006 5193.7 36
//
