MassBank Record: KW101502



 (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101502
RECORD_TITLE: (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 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$SPLASH: splash10-01p9-0090000000-4a69985f39704c37f219 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 103.0541 C8H7+ 1 103.0542 -1.6 120.0805 C8H10N+ 1 120.0808 -2 131.049 C9H7O+ 1 131.0491 -1.23 161.0706 C9H9N2O+ 1 161.0709 -2 165.048 C8H9N2S+ 1 165.0481 -0.65 170.0959 C12H12N+ 1 170.0964 -3.35 193.079 C10H13N2S+ 1 193.0794 -1.84 205.0786 C11H13N2S+ 1 205.0794 -3.67 211.1227 C14H15N2+ 1 211.123 -1.54 219.0569 C9H9N5S+ 1 219.0573 -1.91 221.1062 C15H13N2+ 1 221.1073 -4.94 222.091 C15H12NO+ 1 222.0913 -1.72 236.1179 C15H14N3+ 1 236.1182 -1.29 239.1174 C15H15N2O+ 1 239.1179 -1.98 264.1124 C16H14N3O+ 1 264.1131 -2.69 265.1197 C16H15N3O+ 1 265.121 -4.69 267.0942 C16H15N2S+ 1 267.095 -3.14 284.1218 C16H18N3S+ 1 284.1216 0.81 295.0892 C17H15N2OS+ 1 295.09 -2.57 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 103.0541 3509591.5 59 120.0805 1286895.6 21 131.049 178421.7 3 161.0706 1215488.1 20 165.048 9613186 163 170.0959 156656.8 2 193.079 815814 13 205.0786 300127.2 5 211.1227 6738411 114 219.0569 253298.2 4 221.1062 414127.1 7 222.091 2354239.8 40 236.1179 55835992 949 239.1174 23328514 396 264.1124 58717280 999 265.1197 958178.9 16 267.0942 6137426 104 284.1218 716935.4 12 295.0892 9120476 155 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)