ACCESSION: MSBNK-KWR-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
//