MassBank Record: MSBNK-BAFG-CSL23111011574
ACCESSION: MSBNK-BAFG-CSL23111011574
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; 140 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 405.0792
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: splash10-0uxr-9600000000-3e1cf9f34ef1bdd87aac
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.0037 0.6 136
41.0152 1.4 317
50.0066 0.3 68
52.0198 1.8 408
64.0066 1.2 272
67.0341 0.4 90
68.996 3.7 840
73.009 1.3 295
84.001 1.2 272
85.0089 2.4 544
96.0577 0.3 68
97.0075 1.4 317
102.999 4.4 999
105.0151 0.8 181
108.0024 0.5 113
109.0089 1.3 295
121.0168 0.4 90
123.005 0.5 113
125.0257 0.5 113
133.0019 1.2 272
149.0221 0.5 113
161.009 0.7 158
//