ACCESSION: MSBNK-BAFG-CSL23111027310
RECORD_TITLE: Nicosulfuron; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Nicosulfuron
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₁₈N₆O₆S
CH$EXACT_MASS: 410.1009
CH$SMILES: CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
CH$LINK: CAS 111991-09-4
CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.499 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0059-9300000000-e4d065a5b5199e81c061
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  44.0481 1.4 11
  45.0313 2.6 20
  50.0121 1.4 11
  51.0205 9.6 76
  56.011 3.3 26
  57.0426 3.4 26
  65.0107 1.9 15
  65.0352 2 15
  68.0105 4.1 32
  68.9943 6.9 54
  69.0051 2.2 17
  71.0577 7.8 61
  78.0311 126.1 999
  81.0418 3.7 29
  82.0257 7 55
  83.0213 92.4 732
  91.0263 5.1 40
  92.0468 1.5 11
  93.0053 19.8 156
  94.0132 1.7 13
  100.0363 6.8 53
  106.0257 34.2 270
  109.0363 5.6 44
  112.0478 1.8 14
  119.0208 1.7 13
  124.0473 2 15
  138.0279 3.1 24
  139.0474 47.7 377
  140.0416 3 23
  156.075 1.3 10
  166.0233 2.1 16
  182.0536 7.3 57
//