ACCESSION: MSBNK-Eawag-EQ316502
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3165
CH$NAME: Amidosulfuron
CH$NAME: 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H15N5O7S2
CH$EXACT_MASS: 369.04129
CH$SMILES: O=C(Nc1nc(OC)cc(OC)n1)NS(=O)(=O)N(C)S(=O)(=O)C
CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
CH$LINK: CAS
120923-37-7
CH$LINK: KEGG
C10933
CH$LINK: PUBCHEM
CID:91777
CH$LINK: INCHIKEY
CTTHWASMBLQOFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82874
CH$LINK: COMPTOX
DTXSID7057945
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 370.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$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 1.9.6
PK$SPLASH: splash10-03y0-0190000000-cc7419556af8facd84b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0083 C2HN2O+ 1 69.0083 -1.29
69.0449 C3H5N2+ 1 69.0447 2.25
83.024 C3H3N2O+ 1 83.024 0.37
97.0398 C4H5N2O+ 1 97.0396 1.24
124.0507 C5H6N3O+ 1 124.0505 1.22
126.0663 C5H8N3O+ 1 126.0662 0.57
127.0379 C4H5N3O2+ 1 127.0376 1.91
127.0503 C5H7N2O2+ 1 127.0502 1.07
139.0378 C5H5N3O2+ 1 139.0376 1.53
142.0614 C5H8N3O2+ 1 142.0611 1.74
154.0613 C6H8N3O2+ 1 154.0611 1.02
155.0685 C6H9N3O2+ 1 155.0689 -2.57
156.0768 C6H10N3O2+ 1 156.0768 0.17
157.0613 C6H9N2O3+ 1 157.0608 3.38
181.0722 C7H9N4O2+ 2 181.072 1.09
182.0563 C7H8N3O3+ 2 182.056 1.61
199.0828 C7H11N4O3+ 1 199.0826 1.02
202.9992 C5H5N3O4S+ 1 202.9995 -1.81
218.0233 C6H8N3O4S+ 3 218.023 1.54
236.034 C6H10N3O5S+ 2 236.0336 1.62
238.0381 C7H12NO6S+ 1 238.038 0.44
250.0497 C7H12N3O5S+ 2 250.0492 2.09
261.0292 C7H9N4O5S+ 2 261.0288 1.35
279.0398 C7H11N4O6S+ 2 279.0394 1.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.0083 1056752.9 5
69.0449 221527.5 1
83.024 1035632.8 5
97.0398 1331588.3 6
124.0507 5843795.1 29
126.0663 1678400.8 8
127.0379 700621.8 3
127.0503 4768744.5 23
139.0378 6533635.1 32
142.0614 6791496.4 33
154.0613 23153499.9 115
155.0685 976392.3 4
156.0768 1901321.3 9
157.0613 202962.6 1
181.0722 2258309.1 11
182.0563 11979152.1 59
199.0828 14056287.2 70
202.9992 246016.4 1
218.0233 117211897.3 586
236.034 187848638.3 940
238.0381 262180.2 1
250.0497 295774 1
261.0292 199609769.7 999
279.0398 76082599.4 380
//
