ACCESSION: MSBNK-Eawag-EA285711
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0a6r-0890000000-c2231044d3a23c9eb270
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.0107 C2H5S+ 1 61.0106 0.86
88.0216 C3H6NS+ 1 88.0215 0.72
91.0542 C7H7+ 1 91.0542 0.15
103.0541 C8H7+ 1 103.0542 -1.13
105.07 C8H9+ 1 105.0699 0.79
117.0574 C8H7N+ 1 117.0573 0.59
117.0699 C9H9+ 1 117.0699 0.46
118.0652 C8H8N+ 1 118.0651 0.54
119.0726 C8H9N+ 1 119.073 -2.78
119.0856 C9H11+ 1 119.0855 0.53
120.0806 C8H10N+ 1 120.0808 -1.71
123.0264 C7H7S+ 1 123.0263 0.67
127.0322 C5H7N2S+ 1 127.0324 -1.93
128.0495 C9H6N+ 1 128.0495 0.19
128.062 C10H8+ 1 128.0621 -0.25
129.07 C10H9+ 1 129.0699 0.57
130.0652 C9H8N+ 1 130.0651 0.96
131.073 C9H9N+ 1 131.073 0.76
135.0263 C8H7S+ 1 135.0263 -0.13
144.0808 C10H10N+ 1 144.0808 0.52
145.0761 C9H9N2+ 1 145.076 0.31
146.0965 C10H12N+ 1 146.0964 0.58
148.0219 C8H6NS+ 1 148.0215 2.66
150.0373 C8H8NS+ 1 150.0372 0.76
178.0687 C10H12NS+ 1 178.0685 0.92
188.053 C11H10NS+ 1 188.0528 0.66
205.0796 C11H13N2S+ 1 205.0794 0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
61.0107 48003.8 5
88.0216 286352.7 31
91.0542 314510.1 34
103.0541 28847.2 3
105.07 208018.2 22
117.0574 69841.5 7
117.0699 312340.7 34
118.0652 300960.5 32
119.0726 12836.9 1
119.0856 21501.3 2
120.0806 12917.5 1
123.0264 346693.5 37
127.0322 29687.5 3
128.0495 21857.4 2
128.062 31323.3 3
129.07 505301.4 55
130.0652 29574.4 3
131.073 90246.8 9
135.0263 53154.3 5
144.0808 72563.5 7
145.0761 198608 21
146.0965 842948.4 92
148.0219 14785.9 1
150.0373 145784 15
178.0687 5367421.4 586
188.053 111669.2 12
205.0796 9141600.8 999
//
