ACCESSION: MSBNK-UFZ-WANA3088237762PH
RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00kr-5900000000-306c277c265f860fb8c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0084 C2HN2O+ 1 69.0083 1.01
  71.0604 C3H7N2+ 1 71.0604 -0.23
  82.0402 C3H4N3+ 1 82.04 2.78
  83.0242 C3H3N2O+ 1 83.024 2.64
  84.032 C3H4N2O+ 1 84.0318 2.44
  97.04 C4H5N2O+ 1 97.0396 3.42
  100.0397 C4H6NO2+ 1 100.0393 3.66
  109.0276 C4H3N3O+ 1 109.0271 4.55
  111.043 C4H5N3O+ 1 111.0427 2.96
  124.0509 C5H6N3O+ 1 124.0505 3.26
  126.0664 C5H8N3O+ 1 126.0662 2.06
  127.0505 C5H7N2O2+ 1 127.0502 2.69
  139.038 C5H5N3O2+ 1 139.0376 2.86
  139.0505 C6H7N2O2+ 2 139.0502 2.29
  154.0615 H14N2O5S+ 2 154.0618 -1.9
  157.0613 H15NO6S+ 2 157.0615 -0.97
  181.0725 CH15N3O5S+ 3 181.0727 -1.25
  182.0565 CH14N2O6S+ 3 182.0567 -0.95
  218.024 H14N2O7S2+ 3 218.0237 1.41
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  69.0084 57933.2 650
  71.0604 2092.1 23
  82.0402 1294.4 14
  83.0242 16880.6 189
  84.032 11137.8 125
  97.04 8676.4 97
  100.0397 3536.7 39
  109.0276 1695.9 19
  111.043 11079.5 124
  124.0509 4806.7 53
  126.0664 1035 11
  127.0505 13770.4 154
  139.038 88928.9 999
  139.0505 13637.3 153
  154.0615 12008.6 134
  157.0613 12046.3 135
  181.0725 3716.9 41
  182.0565 9648.1 108
  218.024 2720.7 30
//