ACCESSION: MSBNK-Eawag-EA277813
RECORD_TITLE: Foramsulfuron; 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 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 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 7.8 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-9700000000-4408f2eb2a63f472cf79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.41
68.9971 C3HO2+ 1 68.9971 -0.81
71.0603 C3H7N2+ 1 71.0604 -0.49
80.0494 C5H6N+ 1 80.0495 -0.82
81.0446 C4H5N2+ 1 81.0447 -1.41
82.0287 C4H4NO+ 1 82.0287 -0.61
83.024 C3H3N2O+ 1 83.024 -0.35
92.0494 C6H6N+ 1 92.0495 -1.15
93.0083 C4HN2O+ 1 93.0083 -0.64
94.0652 C6H8N+ 1 94.0651 0.58
100.0392 C4H6NO2+ 1 100.0393 -1.15
105.0446 C6H5N2+ 1 105.0447 -1.09
117.0446 C7H5N2+ 1 117.0447 -1.15
120.0443 C7H6NO+ 1 120.0444 -0.83
121.0283 C7H5O2+ 1 121.0284 -0.87
139.0501 C6H7N2O2+ 1 139.0502 -0.82
157.0607 C6H9N2O3+ 1 157.0608 -0.56
182.0561 C7H8N3O3+ 2 182.056 0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
65.0386 4699.5 83
68.9971 2516 44
71.0603 4796.1 85
80.0494 2171.8 38
81.0446 1690.8 30
82.0287 3033.4 53
83.024 56159.5 999
92.0494 5403.9 96
93.0083 6289 111
94.0652 1449.3 25
100.0392 3764.8 66
105.0446 6470.6 115
117.0446 1698.4 30
120.0443 7267.3 129
121.0283 2722.8 48
139.0501 26536.8 472
157.0607 12890.2 229
182.0561 7273.5 129
//
