ACCESSION: MSBNK-Eawag-EA285713
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-00bc-2900000000-46aebcf766e13a170e5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.995 C2H3S+ 1 58.995 -0.64
59.9902 CH2NS+ 1 59.9902 -0.11
61.0106 C2H5S+ 1 61.0106 -0.29
74.0059 C2H4NS+ 1 74.0059 0.18
77.0386 C6H5+ 1 77.0386 0.3
79.0543 C6H7+ 1 79.0542 0.42
86.0059 C3H4NS+ 1 86.0059 0.04
88.0216 C3H6NS+ 1 88.0215 0.15
91.0543 C7H7+ 1 91.0542 0.7
103.0324 C3H7N2S+ 1 103.0324 -0.25
103.0542 C8H7+ 1 103.0542 0.03
104.0495 C7H6N+ 1 104.0495 0.71
104.062 C8H8+ 1 104.0621 -0.02
105.0699 C8H9+ 1 105.0699 0.13
106.0651 C7H8N+ 1 106.0651 -0.15
115.0542 C9H7+ 1 115.0542 0.12
117.0573 C8H7N+ 1 117.0573 0.34
117.0699 C9H9+ 1 117.0699 0.28
118.0652 C8H8N+ 1 118.0651 0.29
119.0729 C8H9N+ 1 119.073 -0.34
119.0855 C9H11+ 1 119.0855 0.11
120.0808 C8H10N+ 1 120.0808 0.2
123.0263 C7H7S+ 1 123.0263 0.43
127.0323 C5H7N2S+ 1 127.0324 -0.99
128.0495 C9H6N+ 1 128.0495 -0.2
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.18
130.0651 C9H8N+ 1 130.0651 0.11
131.073 C9H9N+ 1 131.073 0.07
132.0808 C9H10N+ 1 132.0808 0.03
135.0263 C8H7S+ 1 135.0263 -0.06
144.0808 C10H10N+ 1 144.0808 0.17
145.076 C9H9N2+ 1 145.076 -0.31
145.0887 C10H11N+ 1 145.0886 0.89
146.0601 C9H8NO+ 1 146.06 0.41
146.0965 C10H12N+ 1 146.0964 0.17
148.0216 C8H6NS+ 1 148.0215 0.16
150.0372 C8H8NS+ 1 150.0372 -0.18
155.0604 C10H7N2+ 1 155.0604 0.03
178.0686 C10H12NS+ 1 178.0685 0.58
188.0526 C11H10NS+ 1 188.0528 -1.47
205.0793 C11H13N2S+ 1 205.0794 -0.42
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.995 29568.6 13
59.9902 17668.4 7
61.0106 116350.7 52
74.0059 42447.6 18
77.0386 58201.4 26
79.0543 135558.9 60
86.0059 70655.9 31
88.0216 104058.7 46
91.0543 2073701.2 927
103.0324 26148.1 11
103.0542 381798.6 170
104.0495 41124.7 18
104.062 90040.9 40
105.0699 528059.6 236
106.0651 37468.6 16
115.0542 222202.9 99
117.0573 355466.7 158
117.0699 576136 257
118.0652 628938.4 281
119.0729 39158.6 17
119.0855 71680.2 32
120.0808 41795.8 18
123.0263 1623204.9 725
127.0323 17262.3 7
128.0495 67446.7 30
128.0621 385953 172
129.0699 508603.5 227
130.0651 320779.1 143
131.073 264220.4 118
132.0808 197973.8 88
135.0263 162510.7 72
144.0808 212864 95
145.076 63329 28
145.0887 13809.7 6
146.0601 34345.5 15
146.0965 254787.6 113
148.0216 43729.9 19
150.0372 169541 75
155.0604 150566.4 67
178.0686 2233931.9 999
188.0526 50002.7 22
205.0793 529126.6 236
//
