MassBank Record: MSBNK-BAFG-CSL23111011579
ACCESSION: MSBNK-BAFG-CSL23111011579
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; 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$NAME: 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H9-yl]-1-(2,4,5-trifluorophenyl)butan-2-one
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 9.691 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: splash10-0uxs-5900000000-a7be77c08fe20da9b938
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
41.0042 0.4 105
41.0148 1.1 289
52.0195 1.6 420
64.0074 0.7 184
66.0096 0.3 78
67.031 0.4 105
68.9956 3.1 814
73.008 0.7 184
84.0005 0.4 105
85.008 1.3 341
97.0082 1.1 289
102.9985 3.8 999
105.0143 0.9 236
108.0042 0.4 105
109.0078 1 262
117.0165 0.3 78
121.0152 1.3 341
123.0043 1 262
125.0226 0.3 78
129.0141 0.4 105
130.9968 0.3 78
133.0025 1.6 420
136.0135 0.6 157
149.0216 2.9 762
151.0001 0.6 157
161.0095 1.9 499
171.0046 0.2 52
//
system version 2.2.8-SNAPSHOT