ACCESSION: MSBNK-Eawag-EA285706
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-056r-1920000000-4c40f20cc8cba971e7f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.9951 C2H3S+ 1 58.995 1.57
61.0106 C2H5S+ 1 61.0106 0.04
74.0059 C2H4NS+ 1 74.0059 0.45
77.0384 C6H5+ 1 77.0386 -2.42
79.0543 C6H7+ 1 79.0542 1.05
86.0059 C3H4NS+ 1 86.0059 -0.19
88.0216 C3H6NS+ 1 88.0215 1.06
91.0543 C7H7+ 1 91.0542 0.37
103.0542 C8H7+ 1 103.0542 0.13
104.0498 C7H6N+ 1 104.0495 2.64
105.0699 C8H9+ 1 105.0699 0.51
106.0652 C7H8N+ 1 106.0651 0.89
115.054 C9H7+ 1 115.0542 -2.06
117.0574 C8H7N+ 1 117.0573 1.02
117.0699 C9H9+ 1 117.0699 0.46
118.0652 C8H8N+ 1 118.0651 0.46
119.073 C8H9N+ 1 119.073 0.08
119.0852 C9H11+ 1 119.0855 -2.41
120.0806 C8H10N+ 1 120.0808 -1.88
123.0263 C7H7S+ 1 123.0263 0.43
128.0497 C9H6N+ 1 128.0495 1.99
128.0622 C10H8+ 1 128.0621 0.85
129.07 C10H9+ 1 129.0699 0.72
130.065 C9H8N+ 1 130.0651 -1.12
131.073 C9H9N+ 1 131.073 0.15
132.0808 C9H10N+ 1 132.0808 0.11
135.0264 C8H7S+ 1 135.0263 0.54
144.0809 C10H10N+ 1 144.0808 0.58
145.076 C9H9N2+ 1 145.076 -0.1
146.0965 C10H12N+ 1 146.0964 0.58
148.0218 C8H6NS+ 1 148.0215 1.98
150.0371 C8H8NS+ 1 150.0372 -0.78
155.0603 C10H7N2+ 1 155.0604 -0.67
178.0686 C10H12NS+ 1 178.0685 0.69
188.0532 C11H10NS+ 1 188.0528 1.98
205.0794 C11H13N2S+ 1 205.0794 0.12
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
58.9951 23844.2 4
61.0106 115902.9 20
74.0059 53226 9
77.0384 19798.4 3
79.0543 61327.7 10
86.0059 82682 14
88.0216 221974.4 39
91.0543 1249586.2 224
103.0542 199276 35
104.0498 39235.2 7
105.0699 567710.5 101
106.0652 31397.8 5
115.054 91114.3 16
117.0574 266051.6 47
117.0699 727831.7 130
118.0652 677023.7 121
119.073 41506.4 7
119.0852 81533.3 14
120.0806 21812.6 3
123.0263 1444282.2 258
128.0497 60881 10
128.0622 198985.4 35
129.07 823071.1 147
130.065 136644.9 24
131.073 264353.1 47
132.0808 155560.8 27
135.0264 200356.3 35
144.0809 244556.4 43
145.076 166029.5 29
146.0965 728470.1 130
148.0218 48877.4 8
150.0371 309765.2 55
155.0603 56469.9 10
178.0686 5571369.1 999
188.0532 106286 19
205.0794 3066207.4 549
//
