MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Eawag-EQ01120757

Bensulfuron-Methyl; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ01120757
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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 7.818 min

MS$FOCUSED_ION: BASE_PEAK 409.0823
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0823
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$SPLASH: splash10-014i-9100000000-d47966b31bdbaeca14e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9626 O2S- 1 63.9624 1.63
  64.0065 C3N2- 1 64.0067 -2.51
  65.0145 C3HN2- 1 65.0145 -0.74
  65.9985 C3NO- 1 65.9985 -0.29
  78.9736 HNO2S- 1 78.9733 3.25
  79.9573 O3S- 1 79.9574 -0.59
  90.0098 C4N3- 1 90.0098 0.77
  107.0124 C4HN3O- 1 107.0125 -0.58
  122.0362 C5H4N3O- 1 122.036 1.63
  139.039 C5H5N3O2- 1 139.0387 2.16
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  63.9626 171037.5 16
  64.0065 487483.5 48
  65.0145 2267247.5 225
  65.9985 10051617 999
  78.9736 138075 13
  79.9573 128464.2 12
  90.0098 374132.9 37
  107.0124 1876127.6 186
  122.0362 699554.6 69
  139.039 210519.6 20
//

system version 2.2.8-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo