ACCESSION: MSBNK-Eawag-EA277807
RECORD_TITLE: Foramsulfuron; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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-9600000000-83df73149479a1fb513e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.25
68.9972 C3HO2+ 1 68.9971 0.93
71.0603 C3H7N2+ 1 71.0604 -0.35
80.0495 C5H6N+ 1 80.0495 0.93
82.0286 C4H4NO+ 1 82.0287 -1.83
83.024 C3H3N2O+ 1 83.024 -0.23
92.0495 C6H6N+ 1 92.0495 0.16
93.0083 C4HN2O+ 1 93.0083 0.01
94.0651 C6H8N+ 1 94.0651 -0.49
100.0391 C4H6NO2+ 1 100.0393 -2.05
105.0445 C6H5N2+ 1 105.0447 -1.95
117.0442 C7H5N2+ 1 117.0447 -4.4
120.0446 C7H6NO+ 1 120.0444 1.41
121.0281 C7H5O2+ 1 121.0284 -2.53
139.0501 C6H7N2O2+ 1 139.0502 -1.03
157.0605 C6H9N2O3+ 1 157.0608 -1.58
161.0345 C8H5N2O2+ 3 161.0346 -0.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
65.0386 11184 79
68.9972 5108.4 36
71.0603 13598.6 96
80.0495 4758 33
82.0286 7235 51
83.024 140874.8 999
92.0495 18826.9 133
93.0083 13205.8 93
94.0651 3311.6 23
100.0391 6710.1 47
105.0445 14184.9 100
117.0442 3588.6 25
120.0446 15798.8 112
121.0281 9498.1 67
139.0501 65857.3 467
157.0605 31797.4 225
161.0345 5345.7 37
//
