ACCESSION: MSBNK-Eawag-EQ01120756
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-438
AC$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$SPLASH: splash10-014i-9800000000-82b1147426dbdad92e46
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.9626 O2S- 1 63.9624 2.82
  64.0067 C3N2- 1 64.0067 -0.6
  65.0145 C3HN2- 1 65.0145 0.2
  65.9985 C3NO- 1 65.9985 -0.06
  78.9734 HNO2S- 1 78.9733 0.65
  79.9575 O3S- 1 79.9574 1.31
  82.0175 C3H2N2O- 1 82.0173 2.53
  90.0097 C4N3- 1 90.0098 -0.67
  97.0409 C4H5N2O- 1 97.0407 1.46
  102.035 C7H4N- 1 102.0349 0.52
  107.0125 C4HN3O- 1 107.0125 0.13
  109.0281 C4H3N3O- 1 109.0282 -0.58
  122.036 C5H4N3O- 1 122.036 0.26
  124.0517 C5H6N3O- 1 124.0516 0.72
  132.0459 C8H6NO- 2 132.0455 3.32
  139.0386 C5H5N3O2- 1 139.0387 -1.02
  154.0618 C6H8N3O2- 1 154.0622 -2.54
  196.0074 C8H6NO3S- 2 196.0074 -0.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.9626 193901.1 27
  64.0067 367215.2 52
  65.0145 3305773.2 476
  65.9985 6928874 999
  78.9734 172594.8 24
  79.9575 134611.1 19
  82.0175 341687.3 49
  90.0097 461623.3 66
  97.0409 127709.3 18
  102.035 679043.1 97
  107.0125 3678999.5 530
  109.0281 115862.9 16
  122.036 3467504.2 499
  124.0517 178860.8 25
  132.0459 454165.2 65
  139.0386 1663392.6 239
  154.0618 1014162.2 146
  196.0074 219938.9 31
//