MassBank Record: MSBNK-BAFG-CSL2311096057
ACCESSION: MSBNK-BAFG-CSL2311096057
RECORD_TITLE: Levamisole; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Levamisole
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H12N2S
CH$EXACT_MASS: 204.0721
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: INCHIKEY
HLFSDGLLUJUHTE-SNVBAGLBSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.021 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00ou-9200000000-48823d6a2671c81cc65a
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
42.0449 0.8 10
51.0303 26.7 357
57.9914 0.8 10
58.9987 2.4 32
59.9951 6.6 88
65.044 55.4 740
71.9962 0.9 12
74.0201 2.2 29
75.0256 3.2 42
76.0334 1.7 22
77.0424 74.7 999
78.0491 9.9 132
79.0566 3.7 49
89.0409 17.2 230
90.0486 7.5 100
91.0565 73.3 980
91.0865 0.9 12
101.0387 1.3 17
102.0476 6.7 89
103.0554 19.7 263
104.0624 1.5 20
105.0701 1.1 14
115.0543 8 106
117.0574 6.4 85
118.0652 1.2 16
126.0461 2.1 28
127.0537 4.6 61
128.0617 10.7 143
130.0651 10.5 140
//