ACCESSION: MSBNK-Eawag-EA285707
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-00bc-2900000000-9a1379a30cf72af41c53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.38
59.9904 CH2NS+ 1 59.9902 3.06
61.0107 C2H5S+ 1 61.0106 1.19
74.0059 C2H4NS+ 1 74.0059 0.59
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 1.18
86.006 C3H4NS+ 1 86.0059 1.2
88.0217 C3H6NS+ 1 88.0215 1.74
91.0543 C7H7+ 1 91.0542 1.14
103.0544 C8H7+ 1 103.0542 1.39
104.0498 C7H6N+ 1 104.0495 2.93
104.0622 C8H8+ 1 104.0621 1.62
105.07 C8H9+ 1 105.0699 0.7
106.0653 C7H8N+ 1 106.0651 1.45
115.0543 C9H7+ 1 115.0542 1.07
117.0574 C8H7N+ 1 117.0573 1.19
117.07 C9H9+ 1 117.0699 0.63
118.0653 C8H8N+ 1 118.0651 1.05
119.0724 C8H9N+ 1 119.073 -4.54
119.0855 C9H11+ 1 119.0855 -0.14
120.0808 C8H10N+ 1 120.0808 0.37
123.0264 C7H7S+ 1 123.0263 0.99
128.0497 C9H6N+ 1 128.0495 1.67
128.0622 C10H8+ 1 128.0621 0.92
129.07 C10H9+ 1 129.0699 0.88
130.0652 C9H8N+ 1 130.0651 0.34
131.073 C9H9N+ 1 131.073 0.15
132.0809 C9H10N+ 1 132.0808 0.71
135.0265 C8H7S+ 1 135.0263 1.13
144.0809 C10H10N+ 1 144.0808 1.14
145.0761 C9H9N2+ 1 145.076 0.52
145.0885 C10H11N+ 1 145.0886 -0.69
146.0599 C9H8NO+ 1 146.06 -1.17
146.0966 C10H12N+ 1 146.0964 0.92
148.022 C8H6NS+ 1 148.0215 3.27
150.0373 C8H8NS+ 1 150.0372 0.62
155.0605 C10H7N2+ 1 155.0604 0.68
178.0686 C10H12NS+ 1 178.0685 0.69
188.0531 C11H10NS+ 1 188.0528 1.19
205.0791 C11H13N2S+ 1 205.0794 -1.54
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
58.995 57633.3 22
59.9904 29127.3 11
61.0107 163641.9 64
74.0059 70123.3 27
77.0386 61873.1 24
79.0543 151695.5 59
86.006 89224.5 34
88.0217 152729.3 59
91.0543 2492710.5 976
103.0544 499861.5 195
104.0498 59165.6 23
104.0622 120882.9 47
105.07 688689.9 269
106.0653 36885.1 14
115.0543 269413.8 105
117.0574 457681.1 179
117.07 686268.8 268
118.0653 766590.1 300
119.0724 31621.2 12
119.0855 79844.8 31
120.0808 48412.3 18
123.0264 1928054.6 754
128.0497 104015.7 40
128.0622 501589.7 196
129.07 619467.9 242
130.0652 401406 157
131.073 318552.6 124
132.0809 262995 102
135.0265 218115.6 85
144.0809 298940.7 117
145.0761 83695.5 32
145.0885 34196.5 13
146.0599 34444.1 13
146.0966 312016.7 122
148.022 53003.6 20
150.0373 242296.3 94
155.0605 145767 57
178.0686 2551250.3 999
188.0531 35678.2 13
205.0791 585161.4 229
//
