ACCESSION: MSBNK-Athens_Univ-AU233959
RECORD_TITLE: Thiadone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2339

CH$NAME: Thiadone
CH$NAME: 5-(Trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one
CH$NAME: 5-(trifluoromethyl)-3H-1,3,4-thiadiazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₃HF₃N₂OS
CH$EXACT_MASS: 169.9761683
CH$SMILES: FC(F)(F)C1=NNC(=O)S1
CH$IUPAC: InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)
CH$LINK: CAS 84352-75-0
CH$LINK: PUBCHEM CID:12816283
CH$LINK: INCHIKEY JFZSAWUKZISBJM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15046294
CH$LINK: COMPTOX DTXSID40510618

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.960 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 168.9694
MS$FOCUSED_ION: PRECURSOR_M/Z 168.9689
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03di-0900000000-36aeb5d40b81ed579794
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
112.9688 C2F3S- 1 112.9678 8.69
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
112.9688 500 999
//