ACCESSION: MSBNK-Eawag-EA285705
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2857
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$EXACT_MASS: 204.0721
CH$SMILES: c1([C@H]2CN3CCSC3=N2)ccccc1
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
14769-73-4
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: LTQ Orbitrap XL 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 205.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 205.0794
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a6r-0980000000-ac1adb2c160be1dafe12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0106 C2H5S+ 1 61.0106 -0.62
88.0216 C3H6NS+ 1 88.0215 0.61
91.0542 C7H7+ 1 91.0542 0.26
103.0545 C8H7+ 1 103.0542 2.94
105.0699 C8H9+ 1 105.0699 0.6
115.0542 C9H7+ 1 115.0542 -0.23
117.0574 C8H7N+ 1 117.0573 0.51
117.07 C9H9+ 1 117.0699 0.63
118.0652 C8H8N+ 1 118.0651 0.8
119.0856 C9H11+ 1 119.0855 0.28
123.0264 C7H7S+ 1 123.0263 0.51
127.0322 C5H7N2S+ 1 127.0324 -2.09
128.0619 C10H8+ 1 128.0621 -1.5
129.07 C10H9+ 1 129.0699 1.11
131.0729 C9H9N+ 1 131.073 -0.16
132.0807 C9H10N+ 1 132.0808 -0.5
135.0266 C8H7S+ 1 135.0263 2.02
144.0805 C10H10N+ 1 144.0808 -1.84
145.076 C9H9N2+ 1 145.076 -0.03
146.0966 C10H12N+ 1 146.0964 0.99
150.0374 C8H8NS+ 1 150.0372 1.29
178.0687 C10H12NS+ 1 178.0685 1.14
188.0528 C11H10NS+ 1 188.0528 -0.14
205.0796 C11H13N2S+ 1 205.0794 0.8
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
61.0106 59360.9 6
88.0216 321540.9 32
91.0542 326150.6 33
103.0545 44615.1 4
105.0699 254523.2 25
115.0542 22650.8 2
117.0574 59683.4 6
117.07 345968.8 35
118.0652 321068.6 32
119.0856 52163.6 5
123.0264 415307.3 42
127.0322 22327.5 2
128.0619 38724.1 3
129.07 575131.5 58
131.0729 113531.5 11
132.0807 34780.7 3
135.0266 65070.3 6
144.0805 124315.8 12
145.076 276356.1 27
146.0966 880535.7 89
150.0374 133063.1 13
178.0687 6094309.1 617
188.0528 139293.9 14
205.0796 9862829.1 999
//
