ACCESSION: MSBNK-Athens_Univ-AU117204
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; CE: 40 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 40 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: splash10-004i-0900000000-a8c5505d0b7fdeaf0370
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.047 C5H9NS+ 1 115.045 17.38
116.053 C5H10NS+ 2 116.0528 1.61
117.05 C4H9N2S+ 1 117.0481 16.23
117.0621 C5H11NS+ 1 117.0607 11.96
118.0571 C4H10N2S+ 1 118.0559 10.16
119.0657 C4H11N2S+ 1 119.0637 16.01
123.0208 C10H3+ 1 123.0229 -17.08
125.0172 C5H5N2S+ 2 125.0168 3.13
128.0412 C5H8N2S+ 1 128.0403 7.03
128.0545 C6H10NS+ 1 128.0528 13.28
129.0622 C6H11NS+ 1 129.0607 11.62
130.0575 C5H10N2S+ 1 130.0559 12.3
131.0663 C5H11N2S+ 1 131.0637 19.47
132.0731 C5H12N2S+ 1 132.0716 11.36
135.0208 C11H3+ 1 135.0229 -15.45
144.0735 C6H12N2S+ 1 144.0716 13.18
145.0582 C6H11NOS+ 3 145.0556 18.29
145.0738 C9H9N2+ 1 145.076 -15.16
146.0942 C10H12N+ 1 146.0964 -15.06
148.0168 C11H2N+ 2 148.0182 -9.46
150.031 C11H4N+ 1 150.0338 -19
155.0536 C8H11OS+ 4 155.0525 6.98
178.0585 C9H10N2S+ 2 178.0559 14.6
179.0631 C8[13]CH10N2S+ 1 179.0598 18.43
180.0582 C8H10N3S+ 3 180.059 -4.39
188.0431 C10H8N2S+ 1 188.0403 14.89
205.076 C11H13N2S+ 1 205.0794 -16.58
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
115.047 3152 174
116.053 360 19
117.05 3900 215
117.0621 1520 84
118.0571 3192 176
119.0657 628 34
123.0208 13124 725
125.0172 492 27
128.0412 1072 59
128.0545 8432 466
129.0622 3596 198
130.0575 10400 575
131.0663 2304 127
132.0731 1984 109
135.0208 1496 82
144.0735 2872 158
145.0582 1120 61
145.0738 620 34
146.0942 1316 72
148.0168 564 31
150.031 1640 90
155.0536 1396 77
178.0585 18060 999
179.0631 1372 75
180.0582 516 28
188.0431 396 21
205.076 3196 176
//
