ACCESSION: MSBNK-UFZ-WANA3088213166PH
RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Amidosulfuron
CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅N₅O₇S₂
CH$EXACT_MASS: 369.04128982
CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1
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$LINK: CHEBI 2635
CH$LINK: KEGG C10933
CH$LINK: PUBCHEM CID:91777
CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82874
CH$LINK: COMPTOX DTXSID7057945

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.696 min

MS$FOCUSED_ION: BASE_PEAK 252.1234
MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2026480.25
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 3.11.2

PK$SPLASH: splash10-000i-2900000000-476ff38a9a462cab94e9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 1.34
  71.0604 C3H7N2+ 1 71.0604 0.63
  82.04 C3H4N3+ 1 82.04 -0.01
  83.0242 C3H3N2O+ 1 83.024 3.01
  84.0321 C3H4N2O+ 1 84.0318 2.89
  97.0399 C4H5N2O+ 1 97.0396 3.1
  100.0396 C4H6NO2+ 1 100.0393 3.43
  109.0275 C4H3N3O+ 1 109.0271 3.71
  111.043 C4H5N3O+ 1 111.0427 3.03
  124.0509 C5H6N3O+ 1 124.0505 3.14
  126.0666 C5H8N3O+ 1 126.0662 3.27
  127.0506 C5H7N2O2+ 1 127.0502 2.81
  139.038 C5H5N3O2+ 1 139.0376 2.96
  139.0505 C6H7N2O2+ 2 139.0502 2.18
  154.0616 H14N2O5S+ 2 154.0618 -1.5
  156.0775 H16N2O5S+ 3 156.0774 0.55
  157.0613 H15NO6S+ 2 157.0615 -1.17
  181.0726 CH15N3O5S+ 3 181.0727 -0.74
  182.0565 CH14N2O6S+ 3 182.0567 -1.04
  218.0235 H14N2O7S2+ 3 218.0237 -0.69
  236.0342 C6H10N3O5S+ 2 236.0336 2.82
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  69.0084 73162.8 290
  71.0604 2860.9 11
  82.04 2218.8 8
  83.0242 26153.3 103
  84.0321 16494.3 65
  97.0399 24266.6 96
  100.0396 10263.3 40
  109.0275 3769.7 14
  111.043 23196 91
  124.0509 30616.9 121
  126.0666 4877.5 19
  127.0506 49704.9 197
  139.038 251891.3 999
  139.0505 24793.1 98
  154.0616 54949.8 217
  156.0775 1925.7 7
  157.0613 27759 110
  181.0726 16058.9 63
  182.0565 39821.8 157
  218.0235 33692.9 133
  236.0342 21418.5 84
//