MassBank Record: KW101501



 (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101501
RECORD_TITLE: (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1015

CH$NAME: (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H17N3OS CH$EXACT_MASS: 311.1092 CH$SMILES: CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3 CH$IUPAC: InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1 CH$LINK: CAS 161326-34-7 CH$LINK: CHEBI 83258 CH$LINK: PUBCHEM CID:10403199 CH$LINK: INCHIKEY LMVPQMGRYSRMIW-KRWDZBQOSA-N CH$LINK: CHEMSPIDER 8578637 CH$LINK: COMPTOX DTXSID2034590
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS AC$MASS_SPECTROMETRY: RESOLUTION nominal AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.602 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.1158 MS$FOCUSED_ION: PRECURSOR_M/Z 312.1165 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-001i-0940000000-a9b9f144745abea4706f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 131.0926 C4H11N4O+ 1 131.0927 -1.01 188.0956 C6H14N5S+ 1 188.0964 -4.34 195.0748 C7H9N5O2+ 1 195.0751 -1.5 204.0998 C10H12N4O+ 1 204.1006 -3.77 221.1027 C10H13N4O2+ 1 221.1033 -2.9 284.0858 C15H14N3OS+ 1 284.0852 2.24 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 131.0926 331615.7 999 188.0956 40115.5 120 195.0748 19553.2 58 204.0998 1244.1 3 221.1027 91298.3 275 284.0858 87197.8 262 //

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