ACCESSION: MSBNK-BAFG-CSL23111019333
RECORD_TITLE: Florasulam; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-01q9-9000000000-67c6aa64d81d4604a216
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.9965 2.2 36
  37.005 1.1 18
  38.013 1.5 24
  46.0058 0.8 13
  50.0129 1.6 26
  51.0021 3.5 57
  51.02 2.8 45
  52.0155 5 82
  53.0104 0.8 13
  56.0035 2.5 41
  57.0107 4.6 75
  58.0065 0.9 14
  59.0137 0.6 9
  59.996 2.7 44
  61.0045 12.8 209
  62.0125 24.4 400
  63.0084 1.2 19
  63.0199 28.8 472
  64.0159 0.7 11
  65.0228 1.5 24
  70.0067 6.1 100
  75.0013 9.8 160
  76.0147 3.1 50
  77.0095 1.8 29
  81.0107 60.9 999
  82.018 18.1 296
  83.0143 0.6 9
  83.0263 0.8 13
  84.0087 0.8 13
  87.0071 1 16
  88.0147 6.3 103
  89.0231 3.9 63
  99.0023 0.7 11
  101.0164 11.4 187
  102.0254 1.9 31
  108.0215 2.1 34
  109.0287 5.1 83
  129.0366 2 32
//