ACCESSION: MSBNK-KWR-KW101503
RECORD_TITLE: (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS II
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-01p9-0090000000-64a9fd7ea1219f0ba46a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0541 C8H7+ 1 103.0542 -1.67
  120.0805 C8H10N+ 1 120.0808 -2.19
  131.0489 C9H7O+ 1 131.0491 -1.57
  143.0271 C5H7N2OS+ 1 143.0274 -1.82
  150.0244 C7H6N2S+ 1 150.0246 -1.38
  151.0575 C9H11S+ 1 151.0576 -0.88
  161.0708 C9H9N2O+ 1 161.0709 -0.95
  165.0479 C8H9N2S+ 1 165.0481 -1.39
  170.0961 C12H12N+ 1 170.0964 -1.74
  193.0791 C10H13N2S+ 1 193.0794 -1.45
  195.091 C13H11N2+ 1 195.0917 -3.28
  205.0791 C11H13N2S+ 1 205.0794 -1.36
  211.1226 C14H15N2+ 1 211.123 -1.97
  219.0583 C11H11N2OS+ 1 219.0587 -1.84
  221.1072 C15H13N2+ 1 221.1073 -0.67
  222.0909 C15H12NO+ 1 222.0913 -1.79
  234.0694 C11H12N3OS+ 1 234.0696 -0.63
  236.1178 C15H14N3+ 1 236.1182 -1.8
  239.1173 C15H15N2O+ 1 239.1179 -2.49
  264.1125 C16H14N3O+ 1 264.1131 -2.58
  265.1202 C16H15N3O+ 1 265.121 -2.73
  267.0942 C16H15N2S+ 1 267.095 -3.14
  284.1208 C16H18N3S+ 1 284.1216 -2.73
  295.0892 C17H15N2OS+ 1 295.09 -2.46
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  103.0541 3766412.2 66
  120.0805 1339652.5 23
  131.0489 104406.8 1
  143.0271 78280.3 1
  150.0244 107844.6 1
  151.0575 109952 1
  161.0708 1175581.9 20
  165.0479 8810590 155
  170.0961 216724.2 3
  193.0791 649375.5 11
  195.091 130354.9 2
  205.0791 273357.5 4
  211.1226 6649611 117
  219.0583 248829.2 4
  221.1072 377909 6
  222.0909 2126315.8 37
  234.0694 57664.6 1
  236.1178 54412072 962
  239.1173 23423410 414
  264.1125 56447076 999
  265.1202 860040.4 15
  267.0942 6463523.5 114
  284.1208 568935.1 10
  295.0892 8144518 144
//