ACCESSION: MSBNK-BAFG-CSL23111019199
RECORD_TITLE: Topramezone; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-02u0-5900000000-952164ac816f974bbc40
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  41.9977 2.6 166
  63.9605 9.7 621
  65.9965 1.9 121
  78.9838 8.9 569
  82.0174 5.1 326
  97.0397 7.3 467
  101.0408 0.9 57
  102.0322 0.7 44
  114.0346 2 128
  115.0423 15.6 999
  116.0526 4.6 294
  121.0091 0.6 38
  128.0489 1.4 89
  129.0578 2 128
  130.0655 5.8 371
  131.0395 6.1 390
  132.06 0.4 25
  137.01 0.5 32
  139.0394 0.6 38
  140.0516 1.1 70
  145.0518 0.6 38
  151.0206 0.5 32
  153.0426 0.4 25
  155.0229 0.4 25
  156.0383 1.1 70
  158.0611 0.9 57
  163.0245 1 64
  166.035 0.7 44
  167.0472 0.4 25
  168.0439 0.8 51
  170.0237 0.7 44
  179.0071 1.6 102
  179.0218 1 64
  180.0248 0.5 32
  181.0306 0.4 25
  182.022 0.8 51
  182.0354 0.6 38
  182.0595 0.5 32
  183.0374 0.7 44
  194.0204 0.5 32
  209.0415 0.5 32
  223.0406 0.7 44
  225.0693 0.6 38
  226.0653 0.8 51
  237.0449 0.7 44
  238.0461 0.7 44
  238.065 1.1 70
  239.07 1 64
//