ACCESSION: MSBNK-Eawag-EA285712
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-056r-1920000000-0a9caf1aaab83df71159
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 0.04
59.9901 CH2NS+ 1 59.9902 -3.11
61.0106 C2H5S+ 1 61.0106 0.04
74.0059 C2H4NS+ 1 74.0059 0.32
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 -0.46
86.0059 C3H4NS+ 1 86.0059 0.04
88.0216 C3H6NS+ 1 88.0215 0.38
91.0543 C7H7+ 1 91.0542 0.48
103.0324 C3H7N2S+ 1 103.0324 0.04
103.0542 C8H7+ 1 103.0542 0.03
104.0496 C7H6N+ 1 104.0495 1.68
104.0621 C8H8+ 1 104.0621 0.27
105.0699 C8H9+ 1 105.0699 0.32
106.0651 C7H8N+ 1 106.0651 -0.34
115.0543 C9H7+ 1 115.0542 0.99
117.0574 C8H7N+ 1 117.0573 0.51
117.0699 C9H9+ 1 117.0699 0.46
118.0652 C8H8N+ 1 118.0651 0.63
119.0729 C8H9N+ 1 119.073 -0.51
119.0854 C9H11+ 1 119.0855 -1.23
120.0807 C8H10N+ 1 120.0808 -0.63
123.0264 C7H7S+ 1 123.0263 0.67
127.0324 C5H7N2S+ 1 127.0324 -0.12
128.0495 C9H6N+ 1 128.0495 0.42
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.34
130.0651 C9H8N+ 1 130.0651 0.11
131.073 C9H9N+ 1 131.073 0.22
132.0808 C9H10N+ 1 132.0808 0.18
135.0264 C8H7S+ 1 135.0263 0.46
144.0809 C10H10N+ 1 144.0808 0.58
145.0761 C9H9N2+ 1 145.076 0.17
146.0601 C9H8NO+ 1 146.06 0.41
146.0965 C10H12N+ 1 146.0964 0.17
148.0214 C8H6NS+ 1 148.0215 -1.19
150.0372 C8H8NS+ 1 150.0372 0.16
155.0604 C10H7N2+ 1 155.0604 0.1
178.0686 C10H12NS+ 1 178.0685 0.8
188.0529 C11H10NS+ 1 188.0528 0.18
205.0796 C11H13N2S+ 1 205.0794 0.95
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
58.995 24821.9 5
59.9901 9630.6 2
61.0106 125765.2 26
74.0059 32684.4 6
77.0385 24832.2 5
79.0542 48378.3 10
86.0059 63761.2 13
88.0216 239797.7 50
91.0543 1070251.2 223
103.0324 17821.8 3
103.0542 157475.3 32
104.0496 30329.9 6
104.0621 28474 5
105.0699 487067.8 101
106.0651 30678.8 6
115.0543 75771.7 15
117.0574 220682.3 46
117.0699 613307.1 128
118.0652 587692.6 122
119.0729 30819.4 6
119.0854 63302.3 13
120.0807 27133.5 5
123.0264 1296418 270
127.0324 20016.1 4
128.0495 67647.2 14
128.0621 194834 40
129.0699 733980.8 153
130.0651 151016.7 31
131.073 237518.6 49
132.0808 121773.2 25
135.0264 170990.9 35
144.0809 233297.9 48
145.0761 176255 36
146.0601 34084.3 7
146.0965 626767.9 130
148.0214 29782 6
150.0372 308270.1 64
155.0604 66541 13
178.0686 4781764.9 999
188.0529 97769.5 20
205.0796 2767961.5 578
//
