ACCESSION: MSBNK-Eawag-EQ01120706
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11207

CH$NAME: Bensulfuron-Methyl
CH$NAME: methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₈N₄O₇S
CH$EXACT_MASS: 410.0896
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
CH$IUPAC: InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
CH$LINK: CAS 83055-99-6
CH$LINK: CHEBI 3017
CH$LINK: KEGG C10937
CH$LINK: PUBCHEM CID:54960
CH$LINK: INCHIKEY XMQFTWRPUQYINF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49630

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440
AC$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 7.850 min

MS$FOCUSED_ION: BASE_PEAK 411.0967
MS$FOCUSED_ION: PRECURSOR_M/Z 411.0969
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0006-9400000000-0ddc8a69231832e156db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0448 C2H5N2+ 1 57.0447 0.81
  65.0385 C5H5+ 1 65.0386 -0.88
  68.013 C3H2NO+ 1 68.0131 -1.99
  71.0603 C3H7N2+ 1 71.0604 -0.77
  82.0288 C4H4NO+ 1 82.0287 1.22
  83.024 C3H3N2O+ 1 83.024 -0.27
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0085 C4HN2O+ 1 93.0083 1.24
  100.0393 C4H6NO2+ 1 100.0393 0.32
  106.0414 C7H6O+ 1 106.0413 0.89
  109.0648 C7H9O+ 1 109.0648 0.43
  116.0497 C8H6N+ 2 116.0495 2.3
  119.0493 C8H7O+ 1 119.0491 1.65
  119.0604 C7H7N2+ 1 119.0604 -0.1
  124.0501 C5H6N3O+ 1 124.0505 -3.62
  139.0501 C6H7N2O2+ 1 139.0502 -0.56
  141.0534 C5H7N3O2+ 1 141.0533 0.91
  149.0598 C9H9O2+ 1 149.0597 0.89
  156.0769 C6H10N3O2+ 2 156.0768 1.17
  157.0611 C6H9N2O3+ 2 157.0608 2.19
  182.0559 C7H8N3O3+ 2 182.056 -0.47
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  57.0448 1451671.8 19
  65.0385 5388012 71
  68.013 1105408.9 14
  71.0603 1206812.5 16
  82.0288 1564032.5 20
  83.024 14467053 192
  91.0542 75062832 999
  93.0085 1284083 17
  100.0393 3468657.2 46
  106.0414 689750.6 9
  109.0648 2770558 36
  116.0497 849152.1 11
  119.0493 23372940 311
  119.0604 3515326.5 46
  124.0501 761478.4 10
  139.0501 6670855.5 88
  141.0534 454184.8 6
  149.0598 7936018.5 105
  156.0769 743715.6 9
  157.0611 1609847 21
  182.0559 1202827 16
//