ACCESSION: MSBNK-Athens_Univ-AU117203
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1172
CH$NAME: Levamisole
CH$NAME: (6S)-6-phenyl-2,3,5,6-tetrahydroimidazo[2,1-b][1,3]thiazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H12N2S
CH$EXACT_MASS: 204.0721194
CH$SMILES: c1ccc(cc1)[C@H]2CN3CCSC3=N2
CH$IUPAC: InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
CH$LINK: CAS
16595-80-5
CH$LINK: KEGG
C07070
CH$LINK: PUBCHEM
CID:26879
CH$LINK: INCHIKEY
HLFSDGLLUJUHTE-SNVBAGLBSA-N
CH$LINK: CHEMSPIDER
25037
CH$LINK: COMPTOX
DTXSID4023206
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 205.0715
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-056r-0930000000-975ff964afb959f70b6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0466 C5H9NS+ 1 115.045 13.91
117.0497 C4H9N2S+ 1 117.0481 13.67
117.0677 C9H9+ 2 117.0699 -18.79
118.0581 C4H10N2S+ 1 118.0559 18.64
123.0209 C10H3+ 1 123.0229 -16.27
124.0252 C9[13]CH3+ 1 124.0268 -12.9
128.042 C5H8N2S+ 1 128.0403 13.28
128.0552 C6H10NS+ 1 128.0528 18.74
129.0622 C6H11NS+ 1 129.0607 11.62
130.0578 C5H10N2S+ 1 130.0559 14.61
131.0657 C5H11N2S+ 1 131.0637 15.26
132.0735 C5H12N2S+ 1 132.0716 14.39
135.0211 C11H3+ 1 135.0229 -13.33
144.0737 C6H12N2S+ 1 144.0716 14.58
145.0583 C6H11NOS+ 3 145.0556 18.56
145.0697 C7H13OS+ 3 145.0682 10.42
146.0529 C5H10N2OS+ 2 146.0508 14.38
147.0943 C9H11N2+ 1 147.0917 18.18
150.0317 C11H4N+ 1 150.0338 -14
155.0534 C8H11OS+ 4 155.0525 5.44
178.0585 C9H10N2S+ 2 178.0559 14.6
179.0626 C8[13]CH10N2S+ 1 179.0598 15.64
180.0614 C10H12N[34]S+ 1 180.0648 -18.88
188.0428 C10H8N2S+ 2 188.0403 13.3
205.0758 C11H13N2S+ 1 205.0794 -17.55
206.0794 C10[13]CH13N2S+ 1 206.0833 -18.92
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115.0466 2256 23
117.0497 2112 21
117.0677 2788 28
118.0581 4600 47
123.0209 18148 186
124.0252 1284 13
128.042 1068 11
128.0552 4988 51
129.0622 8076 83
130.0578 3760 38
131.0657 2328 23
132.0735 1852 19
135.0211 1816 18
144.0737 3192 32
145.0583 532 5
145.0697 2448 25
146.0529 748 7
147.0943 696 7
150.0317 3308 34
155.0534 692 7
178.0585 96956 999
179.0626 8020 82
180.0614 2692 27
188.0428 1528 15
205.0758 63344 652
206.0794 5260 54
//
