ACCESSION: MSBNK-Eawag-EQ01120707
RECORD_TITLE: Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0006-9000000000-72d9ff93cfb0fd643dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.92
  57.0447 C2H5N2+ 1 57.0447 -1.06
  63.0229 C5H3+ 1 63.0229 0.29
  65.0386 C5H5+ 1 65.0386 0.06
  68.013 C3H2NO+ 1 68.0131 -1.09
  68.9971 C3HO2+ 1 68.9971 -0.06
  69.0082 C2HN2O+ 1 69.0083 -1.43
  71.0604 C3H7N2+ 1 71.0604 0.19
  77.0384 C6H5+ 1 77.0386 -1.75
  82.0288 C4H4NO+ 1 82.0287 1.04
  83.024 C3H3N2O+ 1 83.024 0.28
  89.0386 C7H5+ 1 89.0386 0.25
  91.0542 C7H7+ 1 91.0542 -0.04
  93.0083 C4HN2O+ 1 93.0083 -0.16
  100.0394 C4H6NO2+ 1 100.0393 0.55
  109.0652 C7H9O+ 1 109.0648 3.99
  116.0493 C8H6N+ 2 116.0495 -1.38
  119.0492 C8H7O+ 1 119.0491 0.88
  119.0598 C7H7N2+ 1 119.0604 -4.78
  139.0502 C6H7N2O2+ 1 139.0502 -0.34
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  56.0131 1051074.9 15
  57.0447 1182515.8 17
  63.0229 489413.8 7
  65.0386 26094322 384
  68.013 1280837 18
  68.9971 1292351.5 19
  69.0082 519965.3 7
  71.0604 630825.6 9
  77.0384 802465 11
  82.0288 957107.2 14
  83.024 10106988 149
  89.0386 800620 11
  91.0542 67726080 999
  93.0083 2527539 37
  100.0394 406354.5 5
  109.0652 744961.4 10
  116.0493 672977.1 9
  119.0492 3013548.5 44
  119.0598 796349.1 11
  139.0502 720569.9 10
//