ACCESSION: MSBNK-BAFG-CSL2311108245
RECORD_TITLE: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol; LC-ESI-QTOF; MS2; 40 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$NAME: 3-Chloro-5-(trifluoromethyl)pyridin-2-ol
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C6H3ClF3NO
CH$EXACT_MASS: 196.9855
CH$SMILES: C1=C(C(=O)NC=C1C(F)(F)F)Cl
CH$IUPAC: InChI=1S/C6H3ClF3NO/c7-4-1-3(6(8,9)10)2-11-5(4)12/h1-2H,(H,11,12)
CH$LINK: CAS 76041-71-9
CH$LINK: INCHIKEY AJPOOWWMZOPUCG-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 7.86 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 197.9928
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: splash10-0a6r-1900000000-7848384f4e94eb4b2d79
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  57.019 0.8091 17
  64.0228 0.5644 12
  66.9788 1.2365 27
  68.9993 4.4255 97
  69.0428 0.5539 12
  75.0106 4.2232 93
  84.9682 4.2737 94
  90.9776 1.2474 27
  100.0009 2.3418 51
  107.0105 0.653 14
  107.0215 0.6648 14
  108.9678 9.6722 213
  109.9814 11.141 245
  114.015 1.1945 26
  115.0001 0.5719 12
  125.0084 0.6396 14
  129.9857 1.3245 29
  132.9664 1.5739 34
  134.0234 0.5618 12
  144.0045 1.1283 24
  149.9924 0.5943 13
  152.9714 2.6512 58
  159.9764 29.1876 643
  162.0172 0.7793 17
  177.9861 0.6277 13
  179.4255 0.6075 13
  179.9825 45.3369 999
  197.993 24.779 546
  198.1864 0.7547 16
//
