ACCESSION: MSBNK-Eawag-EA277812
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 15000
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-3900000000-852a31445fdbd170bf37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0603 C3H7N2+ 1 71.0604 -0.77
81.0447 C4H5N2+ 1 81.0447 -0.43
82.0286 C4H4NO+ 1 82.0287 -1.46
83.024 C3H3N2O+ 1 83.024 -0.35
92.0493 C6H6N+ 1 92.0495 -1.69
100.0392 C4H6NO2+ 1 100.0393 -1.35
105.0447 C6H5N2+ 1 105.0447 0.15
120.0444 C7H6NO+ 1 120.0444 0.08
121.0283 C7H5O2+ 1 121.0284 -0.79
135.0554 C7H7N2O+ 1 135.0553 0.75
136.0391 C7H6NO2+ 1 136.0393 -1.87
139.0502 C6H7N2O2+ 1 139.0502 -0.39
148.039 C8H6NO2+ 2 148.0393 -1.99
156.0768 C6H10N3O2+ 1 156.0768 0.56
157.0607 C6H9N2O3+ 1 157.0608 -0.5
161.0352 C8H5N2O2+ 2 161.0346 3.83
162.0191 C8H4NO3+ 2 162.0186 3.4
182.0559 C7H8N3O3+ 2 182.056 -0.87
212.0002 C14N2O+ 3 212.0005 -1.29
255.0436 C10H11N2O4S+ 3 255.0434 0.81
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
71.0603 4570.1 76
81.0447 2022.1 34
82.0286 1980.4 33
83.024 59338.3 999
92.0493 2856.6 48
100.0392 5700.9 95
105.0447 4718.4 79
120.0444 7889.5 132
121.0283 5122.2 86
135.0554 4366.7 73
136.0391 4017.4 67
139.0502 46651.4 785
148.039 6521.9 109
156.0768 4878.9 82
157.0607 36812.9 619
161.0352 2981.1 50
162.0191 2317.1 39
182.0559 36390.4 612
212.0002 2726.9 45
255.0436 1842.3 31
//
