ACCESSION: MSBNK-KWR-KW101504
RECORD_TITLE: (S)-1-Anilino-4-methyl-2-methylthio-4-phenyl-2-imidazolin-5-one; LC-ESI-ITFT; MS2; CE: 65 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$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$SPLASH: splash10-01p9-0090000000-1b751d44fb3213b6f93e
PK$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
131.0489 C9H7O+ 1 131.0491 -2.16
143.0273 C5H7N2OS+ 1 143.0274 -0.33
150.0244 C7H6N2S+ 1 150.0246 -1.38
161.0708 C9H9N2O+ 1 161.0709 -1.05
165.0479 C8H9N2S+ 1 165.0481 -0.92
170.0961 C12H12N+ 1 170.0964 -1.83
188.0815 C10H10N3O+ 1 188.0818 -2.06
193.0792 C10H13N2S+ 1 193.0794 -1.13
194.0962 C14H12N+ 1 194.0964 -0.97
195.0915 C13H11N2+ 1 195.0917 -1.02
205.0789 C11H13N2S+ 1 205.0794 -2.48
211.1226 C14H15N2+ 1 211.123 -1.68
219.0585 C11H11N2OS+ 1 219.0587 -0.72
221.1068 C15H13N2+ 1 221.1073 -2.18
222.091 C15H12NO+ 1 222.0913 -1.52
236.1179 C15H14N3+ 1 236.1182 -1.55
239.1174 C15H15N2O+ 1 239.1179 -2.17
264.1126 C16H14N3O+ 1 264.1131 -2.12
265.1204 C16H15N3O+ 1 265.121 -2.16
267.0944 C16H15N2S+ 1 267.095 -2.57
284.121 C16H18N3S+ 1 284.1216 -2.19
295.0894 C17H15N2OS+ 1 295.09 -1.84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
103.0541 3416236.8 61
120.0805 1158152.1 20
131.0489 109014 1
143.0273 91431.3 1
150.0244 112503.3 2
161.0708 1304882.9 23
165.0479 8050456.5 143
170.0961 252203.4 4
188.0815 180272.1 3
193.0792 633416.2 11
194.0962 87046.9 1
195.0915 87964.4 1
205.0789 241453.3 4
211.1226 6425566.5 114
219.0585 140726.9 2
221.1068 318240.3 5
222.091 2215756 39
236.1179 55933820 999
239.1174 18794696 335
264.1126 43628636 779
265.1204 680191.3 12
267.0944 5899726 105
284.121 425333.2 7
295.0894 5843636 104
//
