ACCESSION: MSBNK-Athens_Univ-AU117205
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 50 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 50 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 205.0717
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: splash10-00o0-0900000000-80c580945e5a7ddd9141
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0462 C5H9NS+ 1 115.045 10.43
116.0516 C5H10NS+ 2 116.0528 -10.56
117.0492 C4H9N2S+ 1 117.0481 9.4
118.0573 C4H10N2S+ 1 118.0559 11.86
124.0239 C6H6NS+ 1 124.0215 18.84
126.0459 C10H6+ 2 126.0464 -3.97
127.0462 C6H9NS+ 2 127.045 9.45
128.0415 C5H8N2S+ 2 128.0403 9.37
128.0539 C6H10NS+ 1 128.0528 8.59
129.0619 C6H11NS+ 1 129.0607 9.3
130.0575 C5H10N2S+ 1 130.0559 12.3
131.0644 C5H11N2S+ 1 131.0637 5.34
132.0729 C5H12N2S+ 1 132.0716 9.84
135.0214 C11H3+ 1 135.0229 -11.11
144.0735 C6H12N2S+ 2 144.0716 13.19
145.0582 C6H11NOS+ 3 145.0556 17.96
148.0159 C11H2N+ 2 148.0182 -15.27
150.0313 C11H4N+ 2 150.0338 -16.85
155.0574 C10H7N2+ 1 155.0604 -19.35
178.0655 C10H12NS+ 2 178.0685 -16.85
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
115.0462 2164 228
116.0516 364 38
117.0492 2800 296
118.0573 1372 145
124.0239 332 35
126.0459 308 32
127.0462 1024 108
128.0415 660 69
128.0539 6188 654
129.0619 844 89
130.0575 9444 999
131.0644 1504 159
132.0729 716 75
135.0214 424 44
144.0735 1056 111
145.0582 1044 110
148.0159 348 36
150.0313 316 33
155.0574 824 87
178.0655 1508 159
//
