ACCESSION: MSBNK-Eawag-EQ316503
RECORD_TITLE: Amidosulfuron; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-0980000000-70aea4d20887be7a4f11
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 1.03
  69.0448 C3H5N2+ 1 69.0447 1.67
  70.0288 C3H4NO+ 1 70.0287 1.43
  71.0605 C3H7N2+ 1 71.0604 1.76
  72.0445 C3H6NO+ 1 72.0444 1.11
  82.0288 C4H4NO+ 1 82.0287 0.73
  82.0401 C3H4N3+ 1 82.04 1.18
  83.0241 C3H3N2O+ 1 83.024 1.34
  84.0319 C3H4N2O+ 1 84.0318 0.43
  84.0445 C4H6NO+ 1 84.0444 0.83
  86.0238 C3H4NO2+ 1 86.0237 1.34
  94.0401 C4H4N3+ 1 94.04 1.77
  97.0398 C4H5N2O+ 1 97.0396 1.45
  99.0554 C4H7N2O+ 1 99.0553 1.22
  100.0394 C4H6NO2+ 1 100.0393 1.25
  109.0272 C4H3N3O+ 1 109.0271 1.44
  111.0429 C4H5N3O+ 1 111.0427 1.41
  112.0394 C5H6NO2+ 1 112.0393 0.94
  118.9911 C2H3N2O2S+ 1 118.991 0.63
  124.0507 C5H6N3O+ 1 124.0505 1.22
  125.0348 C5H5N2O2+ 1 125.0346 1.65
  126.0663 C5H8N3O+ 1 126.0662 1.12
  127.0378 C4H5N3O2+ 1 127.0376 1.12
  127.0503 C5H7N2O2+ 1 127.0502 0.99
  139.0378 C5H5N3O2+ 1 139.0376 0.95
  142.0613 C5H8N3O2+ 1 142.0611 1.53
  154.0613 C6H8N3O2+ 1 154.0611 1.02
  155.0688 C6H9N3O2+ 1 155.0689 -0.95
  156.0769 C6H10N3O2+ 1 156.0768 0.81
  157.061 C6H9N2O3+ 1 157.0608 1.22
  161.9856 C4H4NO4S+ 1 161.9856 0.59
  181.0722 C7H9N4O2+ 2 181.072 1.26
  182.0563 C7H8N3O3+ 2 182.056 1.61
  218.0233 C6H8N3O4S+ 3 218.023 1.36
  236.0339 C6H10N3O5S+ 2 236.0336 1.49
  238.0383 C7H12NO6S+ 2 238.038 1.12
  250.0497 C7H12N3O5S+ 2 250.0492 1.73
  261.0292 C7H9N4O5S+ 2 261.0288 1.35
  279.0397 C7H11N4O6S+ 2 279.0394 1.21
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0084 7011981.5 37
  69.0448 1868706.4 10
  70.0288 1232592.9 6
  71.0605 1697970 9
  72.0445 240868.2 1
  82.0288 276451.3 1
  82.0401 315510.1 1
  83.0241 5345833.1 28
  84.0319 1395473.2 7
  84.0445 817529 4
  86.0238 523177.4 2
  94.0401 562873.9 3
  97.0398 11927070.8 63
  99.0554 306502.3 1
  100.0394 1824757.3 9
  109.0272 891659.1 4
  111.0429 2738697.2 14
  112.0394 735913.9 3
  118.9911 471843.3 2
  124.0507 36468383.1 195
  125.0348 671732.8 3
  126.0663 6299000.9 33
  127.0378 2130579.6 11
  127.0503 30816815.8 164
  139.0378 80219278.3 429
  142.0613 28098101 150
  154.0613 72007094.5 385
  155.0688 1820888.2 9
  156.0769 2128112.8 11
  157.061 5843203.4 31
  161.9856 484654.9 2
  181.0722 9179325.6 49
  182.0563 27127824.5 145
  218.0233 83007482.9 444
  236.0339 186629115.2 999
  238.0383 496985.3 2
  250.0497 247624.4 1
  261.0292 16022677.8 85
  279.0397 845786.9 4
//