ACCESSION: MSBNK-Eawag-EA285714
RECORD_TITLE: Levamisole; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-004i-0920000000-eed44b98c34d9c4e1c34
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  88.0216 C3H6NS+ 1 88.0215 0.49
  91.0543 C7H7+ 1 91.0542 1.24
  105.0699 C8H9+ 1 105.0699 0.51
  117.0699 C9H9+ 1 117.0699 0.11
  118.0652 C8H8N+ 1 118.0651 0.29
  127.0324 C5H7N2S+ 1 127.0324 -0.04
  128.0496 C9H6N+ 1 128.0495 1.05
  129.0699 C10H9+ 1 129.0699 0.26
  131.0729 C9H9N+ 1 131.073 -0.23
  135.0263 C8H7S+ 1 135.0263 -0.28
  144.0808 C10H10N+ 1 144.0808 0.45
  145.0761 C9H9N2+ 1 145.076 0.31
  146.0964 C10H12N+ 1 146.0964 0.1
  150.0369 C8H8NS+ 1 150.0372 -1.98
  162.0373 C9H8NS+ 1 162.0372 0.39
  176.0531 C10H10NS+ 1 176.0528 1.55
  178.0686 C10H12NS+ 1 178.0685 0.35
  188.0528 C11H10NS+ 1 188.0528 -0.09
  205.0795 C11H13N2S+ 1 205.0794 0.26
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  88.0216 615056.4 93
  91.0543 42067.2 6
  105.0699 36096.8 5
  117.0699 26603.5 4
  118.0652 105213.1 16
  127.0324 33988.6 5
  128.0496 18085.6 2
  129.0699 316201 48
  131.0729 13670.5 2
  135.0263 11233.9 1
  144.0808 38117.4 5
  145.0761 939858.6 142
  146.0964 549786.5 83
  150.0369 16834.2 2
  162.0373 40651.4 6
  176.0531 17006.4 2
  178.0686 6567219.5 999
  188.0528 631743.1 96
  205.0795 2111534.7 321
//