ACCESSION: MSBNK-BAFG-CSL23111019329
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 90 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$NAME: Florasulam
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₂H₈F₃N₅O₃S
CH$EXACT_MASS: 359.03
CH$SMILES: COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F
CH$IUPAC: InChI=1S/C12H8F3N5O3S/c1-23-12-16-5-8(15)10-17-11(18-20(10)12)24(21,22)19-9-6(13)3-2-4-7(9)14/h2-5,19H,1H3
CH$LINK: CAS 145701-23-1
CH$LINK: INCHIKEY QZXATCCPQKOEIH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.723 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 360.0373
MS$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$SPLASH: splash10-06ur-9700000000-0cb034700e6996343f38
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0012 1.1 14
  51.0197 0.8 10
  52.0156 3 39
  57.0107 2.2 28
  59.9968 1.6 21
  61.0048 7.2 94
  62.0122 27.1 356
  63.02 26.3 346
  65.0235 0.9 11
  70.0052 2.2 28
  74.0018 1 13
  75.0016 3.8 50
  76.0149 2.2 28
  77.0125 1.5 19
  78.0301 0.8 10
  81.0103 39.3 517
  82.0183 65 855
  83.0132 0.8 10
  83.0264 1.1 14
  84.0087 1.4 18
  85.0299 0.8 10
  88.0147 5.1 67
  89.0231 26.2 344
  96.021 0.9 11
  97.0157 1.8 23
  100.0142 1 13
  101.0165 20.4 268
  102.0248 17.7 232
  108.0206 7.8 102
  109.0293 64.2 845
  111.0188 1 13
  128.0296 2.2 28
  129.0356 75.9 999
//