ACCESSION: MSBNK-BAFG-CSL23111019334
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-01q9-9000000000-ae177aec83e1e39ba26a
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.996 2.6 45
  33.0115 0.6 10
  37.0046 0.8 14
  38.013 1.2 21
  46.0064 0.8 14
  50.013 1.4 24
  51.0017 2.8 49
  51.0212 2 35
  52.0157 3.7 65
  53.0107 1 17
  56.0036 2.4 42
  57.0108 5.6 99
  58.0061 1.5 26
  59.9969 3.1 54
  61.0048 15.3 270
  62.0125 18 318
  63.0078 1.4 24
  63.0202 24.4 431
  64.0159 0.9 15
  65.0232 0.8 14
  70.0063 5.1 90
  75.0012 8.9 157
  76.0151 2.5 44
  77.0113 1.3 22
  81.0107 56.5 999
  82.0062 1.2 21
  82.0181 8.5 150
  83.0261 0.7 12
  84.0094 0.8 14
  87.0075 1 17
  88.0153 5.6 99
  89.0238 2.3 40
  99.0052 1.1 19
  101.0161 7.4 130
  102.023 0.8 14
  108.02 1.9 33
  109.0291 2.4 42
  129.0371 0.8 14
//