ACCESSION: MSBNK-BAFG-CSL23111019200
RECORD_TITLE: Topramezone; 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$NAME: Topramezone
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₆H₁₇N₃O₅S
CH$EXACT_MASS: 363.0889
CH$SMILES: CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C
CH$IUPAC: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,17H,6-7H2,1-3H3
CH$LINK: CAS 210631-68-8
CH$LINK: INCHIKEY BPPVUXSMLBXYGG-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 6.915 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 362.0816
MS$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$SPLASH: splash10-03yi-8900000000-d9c5c10b217a01f3f519
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  41.9976 2.2 207
  63.9605 10.6 999
  65.9977 2.5 235
  78.9838 5.5 518
  82.0143 4.3 405
  97.039 4.2 395
  101.0379 1.5 141
  102.0338 0.6 56
  113.0239 1.1 103
  114.0339 3.1 292
  115.0423 7.6 716
  116.0503 1.7 160
  129.0574 1.7 160
  130.0661 2.5 235
  131.0375 2.2 207
  138.0336 0.4 37
  139.0427 1.3 122
  140.0527 1 94
  141.0362 0.7 65
  142.0298 0.7 65
  155.0386 0.6 56
  156.0434 0.5 47
  158.0602 0.5 47
  166.033 0.7 65
  167.0379 0.6 56
  168.0432 0.8 75
  179.0227 0.4 37
  180.0332 0.5 47
  182.0253 0.4 37
  192.0093 0.5 47
  210.0571 0.5 47
//