ACCESSION: MSBNK-BAFG-CSL23111011742
RECORD_TITLE: 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H9-yl]-1-(2,4,5-trifluorophenyl)butan-2-one; LC-ESI-QTOF; MS2; 90 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$NAME: 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H9-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₆H₁₂F₆N₄O₂
CH$EXACT_MASS: 406.0864
CH$SMILES: FC1=C(F)C=C(CC(CC(N2CCN3C(C2)=NN=C3C(F)(F)F)=O)=O)C(F)=C1
CH$IUPAC: InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
CH$LINK: CAS 764667-65-4
CH$LINK: INCHIKEY QAEDTLFWHIEVPK-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 9.691 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 407.0937
MS$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$SPLASH: splash10-0002-1900000000-43fcbc84ca6400ae581f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0298 2.7 38
  56.0499 3.3 47
  68.9957 1.7 24
  75.004 1.2 17
  75.0221 1.4 20
  81.0122 1 14
  91.0094 1.5 21
  95.028 4.7 67
  96.0066 0.9 12
  99.004 0.7 10
  118.0201 4.5 64
  119.0104 3.6 51
  119.0278 1.4 20
  125.0197 19.4 278
  138.0273 2 28
  145.0259 69.5 999
  150.0268 2.6 37
  159.0085 0.9 12
  169.0227 1.2 17
//