ACCESSION: MSBNK-KWR-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
//