ACCESSION: MSBNK-BAFG-CSL23111019332
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-01q9-9100000000-eb7d97885a2183a19aba
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.9961 1.3 19
  38.0127 1.4 20
  46.0066 0.8 11
  50.0127 1 14
  51.0008 3.3 48
  51.0196 2 29
  52.0153 4.5 65
  53.0103 0.8 11
  56.0029 2 29
  57.0108 4.8 70
  58.0068 0.8 11
  59.014 0.8 11
  59.997 3.8 55
  61.0046 11.7 171
  62.0122 28.3 414
  63.0086 0.9 13
  63.0201 37.4 547
  65.0229 1.3 19
  70.0063 4.9 71
  75.0013 8.8 128
  76.0149 3.8 55
  77.0116 1.7 24
  81.0106 68.2 999
  82.0064 1.4 20
  82.0182 32.3 473
  83.0129 1 14
  83.0255 1.8 26
  84.0093 1.4 20
  88.0152 6.6 96
  89.0234 8.6 125
  90.0331 0.9 13
  101.0163 17.7 259
  102.025 4.5 65
  108.0219 4.7 68
  109.0294 11.8 172
  129.0358 4.5 65
//