MassBank Record: MSBNK-Eawag-EQ01131355
ACCESSION: MSBNK-Eawag-EQ01131355
RECORD_TITLE: Thiazafluron; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]-
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11313
CH$NAME: Thiazafluron
CH$NAME: 1,3-dimethyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H7F3N4OS
CH$EXACT_MASS: 240.0293
CH$SMILES: CNC(=O)N(C)C1=NN=C(S1)C(F)(F)F
CH$IUPAC: InChI=1S/C6H7F3N4OS/c1-10-4(14)13(2)5-12-11-3(15-5)6(7,8)9/h1-2H3,(H,10,14)
CH$LINK: CAS
25366-23-8
CH$LINK: CHEBI
82215
CH$LINK: KEGG
C19093
CH$LINK: PUBCHEM
CID:32921
CH$LINK: INCHIKEY
BBJPZPLAZVZTGR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
30487
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.846 min
MS$FOCUSED_ION: BASE_PEAK 182.0005
MS$FOCUSED_ION: PRECURSOR_M/Z 239.022
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0a4i-8900000000-740bcb9d69011bfabd3c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0302 C2H3N2- 1 55.0302 -0.23
57.9757 CNS- 1 57.9757 0.14
68.9957 CF3- 1 68.9958 -0.89
87.0024 C2H3N2S- 1 87.0022 2.23
109.0019 C2F3N2- 1 109.0019 0.33
126.9711 C2F3NS- 1 126.9709 1.18
138.9708 C3F3NS- 1 138.9709 -0.51
166.9773 C3F3N3S- 1 166.9771 1.38
182.0002 C4H3F3N3S- 1 182.0005 -1.66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
55.0302 618580.8 61
57.9757 9945103 995
68.9957 103491.9 10
87.0024 250252.5 25
109.0019 9984131 999
126.9711 787811.1 78
138.9708 108342.2 10
166.9773 151179.6 15
182.0002 538450.4 53
//