ACCESSION: MSBNK-BAFG-CSL23111019198
RECORD_TITLE: Topramezone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-017r-3930000000-cd52f5eb9cd05787d802
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  41.9974 2.4 90
  63.9607 8.7 326
  65.9966 1.9 71
  78.9839 14.6 548
  82.0155 4.3 161
  97.0386 13 488
  102.0347 0.5 18
  103.0444 0.4 15
  114.0351 1.5 56
  115.0424 26.6 999
  116.0501 6.6 247
  116.0638 1.4 52
  124.0238 0.5 18
  128.0515 0.7 26
  129.0592 4.2 157
  130.0653 11.8 443
  131.0371 11.8 443
  132.0565 0.7 26
  137.0105 0.4 15
  140.0343 0.8 30
  140.0488 1.3 48
  141.0414 0.6 22
  144.0407 0.4 15
  145.0492 0.7 26
  149.0068 0.5 18
  151.0178 0.4 15
  155.0343 0.4 15
  155.0506 0.4 15
  156.0402 0.7 26
  158.0595 1.9 71
  163.0226 1.9 71
  165.0516 0.6 22
  166.0324 0.6 22
  167.0261 0.4 15
  167.0515 0.5 18
  168.0428 2.8 105
  179.0019 3 112
  179.0163 8.3 311
  180.0237 1.3 48
  181.0364 1.5 56
  181.0496 0.5 18
  182.0226 0.6 22
  182.0512 0.6 22
  183.0207 0.6 22
  183.0354 1 37
  183.0601 0.6 22
  184.0301 0.4 15
  184.0464 0.7 26
  194.0285 6 225
  195.0532 0.4 15
  197.0329 1.2 45
  198.0744 0.5 18
  209.0375 0.6 22
  210.0239 2.6 97
  210.0644 1.6 60
  211.0458 0.9 33
  212.0296 0.5 18
  212.0601 0.6 22
  223.0388 1.5 56
  224.0547 0.5 18
  225.0676 1.3 48
  226.06 1.3 48
  226.0816 0.5 18
  228.1007 0.4 15
  236.0518 0.4 15
  237.0507 0.6 22
  238.0607 6.9 259
  239.0315 0.6 22
  239.0685 11.9 446
  240.0626 0.6 22
  240.0831 0.9 33
  253.1003 0.6 22
  254.0594 3.6 135
  255.0663 2.8 105
  318.0678 0.5 18
  334.044 2 75
//