ACCESSION: MSBNK-BAFG-CSL23111019196
RECORD_TITLE: Topramezone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-001i-0469000000-74bc635e67d581268a4d
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  63.9598 3.2 17
  78.9836 7.5 40
  97.0394 13.5 72
  115.0421 5.2 28
  116.0517 4.2 22
  124.0259 2.1 11
  129.0574 2.5 13
  130.0645 24.7 133
  131.0363 8.5 45
  158.0595 2.5 13
  163.0218 2.9 15
  179.014 18.2 98
  180.0238 19.5 105
  194.0277 60.1 324
  194.9985 3.2 17
  210.0238 10.2 55
  214.0773 3.8 20
  226.0641 2.2 11
  238.0602 9.9 53
  239.0687 71.1 383
  240.0784 17 91
  242.0078 2.3 12
  253.0846 11.9 64
  254.0589 24.1 130
  254.095 3.2 17
  255.0632 24.2 130
  260.0241 3.1 16
  282.0891 5.6 30
  289.0241 2.4 12
  317.0474 1.9 10
  318.0543 79 426
  332.0686 3.8 20
  334.0489 185 999
  362.0824 11.6 62
//