ACCESSION: MSBNK-BAFG-CSL23111019331
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-01q9-9200000000-e4b1475f88cc2d45799b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  38.0128 1 13
  50.0126 0.7 9
  51.0017 2.7 37
  51.0197 1.7 23
  52.0154 4.2 58
  56.003 1.2 16
  57.0105 3.5 48
  58.0059 1.2 16
  59.0135 0.8 11
  59.9962 3.3 46
  61.0042 10.6 148
  62.0127 34.1 477
  63.008 1 13
  63.0201 38.4 537
  64.0141 0.8 11
  65.0234 1.2 16
  70.0061 4.8 67
  75.0014 7 97
  76.0149 3.6 50
  77.0115 1.7 23
  78.0305 0.7 9
  81.0106 71.4 999
  82.0182 55.4 775
  83.0123 1.1 15
  83.0256 1.3 18
  84.0088 2.5 34
  85.0285 0.8 11
  87.0068 1 13
  88.0157 8.1 113
  89.0229 17.3 242
  90.0307 0.8 11
  96.0201 0.8 11
  97.0167 1.2 16
  100.0156 1.3 18
  101.0166 21.7 303
  102.0241 8.4 117
  108.0205 7.2 100
  109.0296 28.1 393
  128.0287 1.6 22
  129.0357 18.1 253
//